N,N'-Dibenzylthiourea
PubChem CID: 838375
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| Compound Synonyms | N,N'-Dibenzylthiourea, 1,3-Dibenzylthiourea, 1424-14-2, N,N-dibenzylthiourea, Thiourea, N,N'-bis(phenylmethyl)-, sym-Dibenzylthiourea, 1,3-Dibenzyl-2-thiourea, DIBENZYLTHIOUREA, Thiourea, bis(phenylmethyl)-, Urea, 1,3-dibenzyl-2-thio-, N,N/'-Dibenzylthiourea, EINECS 215-837-9, NSC 37141, AI3-24936, CHEMBL1388908, DTXSID3061685, NSC-37141, NSC37141, VW7UQ62JQZ, Urea,3-dibenzyl-2-thio-, MLS000539149, N,N'-Bis(phenylmethyl)thiourea, SCHEMBL1275902, Thiourea,N'-bis(phenylmethyl)-, DTXCID1034634, HMS2504M08, BDBM50362770, STK397440, AKOS000313277, NCGC00247275-01, SMR000160937, CS-0334155, NS00024627, F87468, AB00527556-07, AN-689/40408316 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 56.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1CCCCC1 |
| Deep Smiles | S=CNCcccccc6))))))))NCcccccc6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | SC(NCC1CCCCC1)NCC1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 219.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3-dibenzylthiourea |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H16N2S |
| Scaffold Graph Node Bond Level | S=C(NCc1ccccc1)NCc1ccccc1 |
| Inchi Key | LQZPSWMMTICWHD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | dibenzylthiourea, n,n'-dibenzylthiourea, n,n’-dibenzylthiourea, sym.dibenzylthiourea |
| Esol Class | Soluble |
| Functional Groups | CNC(=S)NC |
| Compound Name | N,N'-Dibenzylthiourea |
| Exact Mass | 256.103 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.103 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 256.399 |
| 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/C15H16N2S/c18-15(16-11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,16,17,18) |
| Smiles | C1=CC=C(C=C1)CNC(=S)NCC2=CC=CC=C2 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3), Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Lepidium Sativum (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172363130 - 2. Outgoing r'ship
FOUND_INto/from Salvadora Oleoides (Plant) Rel Props:Reference:ISBN:9788185042053