Benzoylthiourea
PubChem CID: 2735473
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| Compound Synonyms | Benzoylthiourea, 614-23-3, 1-Benzoyl-2-thiourea, N-carbamothioylbenzamide, N-Benzoylthiourea, Necacyl, 1-Benzoylthiourea, Urea, 1-benzoyl-2-thio-, Benzamide, N-thiocarbamoyl-, Benzamide, N-(aminothioxomethyl)-, N-(aminothioxomethyl)benzamide, benzoyl thiourea, NSC 5784, 12K7CS1DAM, BRN 1942772, AI3-03752, NSC-5784, MLS000736522, DTXSID90210318, 2-09-00-00173 (Beilstein Handbook Reference), benzoyl-thiourea, MFCD00041191, WLN: SUYZMVR, Benzamide, N-(aminothioxomethyl)- (9CI), UNII-12K7CS1DAM, SCHEMBL94809, CHEMBL1446206, SCHEMBL10424293, DTXCID90132809, NSC5784, HMS2856D06, BBL100382, STL554176, AKOS005207003, FB61310, PS-5275, Benzamide, N-(aminothioxomethyl)-(9CI), NCGC00246837-01, SMR000528057, B0802, CS-0128865, D85855, InChI=1/C8H8N2OS/c9-8(12)10-7(11)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12, 449-480-7, 673-552-9 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple amide alkaloids |
| Deep Smiles | O=Ccccccc6))))))NC=S)N |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 187.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-carbamothioylbenzamide |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H8N2OS |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | DQMWMUMCNOJLSI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | benzoylthiourea |
| Esol Class | Soluble |
| Functional Groups | cC(=O)NC(N)=S |
| Compound Name | Benzoylthiourea |
| Exact Mass | 180.036 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.036 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 180.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H8N2OS/c9-8(12)10-7(11)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12) |
| Smiles | C1=CC=C(C=C1)C(=O)NC(=S)N |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Peptide alkaloids |
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