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4-Chloro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9A-triaza-benzo[CD]azulene-1-thione

PubChem CID: 3000237

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Compound Synonyms R-82913, 9-Cl-Tibo, 126347-69-1, 9-Cmbib, r82913, R 82913, 4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE, 4FOI87E52P, CHEMBL293498, 4,5,6,7-Tetrahydro-9-chloro-5-methyl-6-(3-methyl-2-butenyl)imidazo(4,5,1-jk)(1,4)benzodiazepin-2-(1H)-thione, (11S)-6-chloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione, (S)-4-chloro-8-methyl-7-(3-methylbut-2-en-1-yl)-6,7,8,9-tetrahydro-2,7,9a-triazabenzo[cd]azulene-1(2H)-thione, TB9, NSC 637653, UNII-4FOI87E52P, TIBO-R 82913, NSC637653, 1rev, 1tvr, NSC-637653, 9CL-TIBO, 9-Chloro-4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-butenyl)imidazo(4,5,1-jk)(1,4)benzodiazepine-2-(1H)-thione, BDBM1868, SCHEMBL1077005, R 82913, (R)-isomer, TIBO R82913, DTXSID30155158, TIBO-R-82913, GLXC-03128, BDBM50279762, AKOS040749267, DB08598, Imidazo(4,5,1-jk)(1,4)benzodiazepine-2(1H)-thione, 9-chloro-4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-butenyl)-, (S)-, HY-106872, NS00071645, Q27097798, 7-Allyl-9-chloro-8-methyl-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulen-1-one, (+)-(5S)-4,5,6,7-tetrahydro-9-chloro 5-methyl-6-(3-methyl-2-butenyl)imidazo[4,5,1-jk] [ 1,4] benzodiazepine 2(1M-thione, (11S)-6-chloro-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-triazatricyclo[6.4.1.0^{4,13}]trideca-4,6,8(13)-triene-2-thione, (5S)-9-chloro-5-methyl-6-(3-methylbut-2-en-1-yl)-4,5,6,7-tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione, (5S)-9-chloro-5-methyl-6-(3-methylbut-2-enyl)-4,5,6,7-tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione, (7R,8S)-4-Chloro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulene-1-thione, (S)-4-Chloro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulene-1-thione, (S)-7-Allyl-4-chloro-8-methyl-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulene-1-thione, 14-(1-ethynyl)-9,15-dimethyl-(1S,9R,10R,11S,14R)-tetracyclo[8.7.0.02,7.011,15]heptadec-2(7)-en-14-ol, 4-Chloro-8-methyl-7-(3-methyl-but-1-enyl)-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulene-1-thione, 4-Chloro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulene-1-thione(9-Cl TIBO), 9-Chloro-5-methyl-6-(3-methyl-but-2-enyl)-1,5,6,7-tetrahydro-benzo[e][1,4]diazepine-2-thione, IMIDAZO(4,5,1-JK)(1,4)BENZODIAZEPINE-2(1H)-THIONE, 9-CHLORO-4,5,6,7-TETRAHYDRO-5-METHYL-6-(3-METHYL-2-BUTEN-1-YL)-, (5S)-, S-(+)-4,5,6,7-Tetrahydro-9-chloro-5-methyl-6-(3-methyl-2-butenyl)-imidazo[4,5,1-jk][1,4]-benzodiazepine-2(1H)-thione
Topological Polar Surface Area 50.6
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 21.0
Isotope Atom Count 0.0
Molecular Complexity 449.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name (11S)-6-chloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
Prediction Hob 1.0
Xlogp 3.5
Molecular Formula C16H20ClN3S
Prediction Swissadme 1.0
Inchi Key RCSLUNOLLUVOOG-NSHDSACASA-N
Fcsp3 0.4375
Logs -3.584
Rotatable Bond Count 2.0
Logd 3.998
Compound Name 4-Chloro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9A-triaza-benzo[CD]azulene-1-thione
Prediction Hob Swissadme 1.0
Exact Mass 321.107
Formal Charge 0.0
Monoisotopic Mass 321.107
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 321.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Esol -4.559680257142857
Inchi InChI=1S/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)/t11-/m0/s1
Smiles C[C@H]1CN2C3=C(CN1CC=C(C)C)C=C(C=C3NC2=S)Cl
Nring 3.0
Defined Bond Stereocenter Count 0.0

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