Basic information
- CAS
606089-85-4- Standard SMILES
Cc1ccccc1NC(=S)N1CCCC(c2nc3ccccc3[nH]2)C1- InChIKey
OVFWTBVWPGDJMU-UHFFFAOYSA-N- Molecular formula
- C20H22N4S
- Average molar mass
- 350.5 g/mol
- Monoisotopic mass
- 350.15651789
Names & identifiers
- Preferred name
- 1-Piperidinecarbothioamide, 3-(1H-benzimidazol-2-YL)-N-(2-methylphenyl)-
- IUPAC
- 3-(1H-benzimidazol-2-yl)-N-(2-methylphenyl)piperidine-1-carbothioamide
- English name
- 1-Piperidinecarbothioamide,3-(1H-benzimidazol-2-yl)-N-(2-methylphenyl)-(9CI)
- Molecular formula
- C20H22N4S
- Molecular weight
- 350.48
Names & synonyms
MLS000709514CHEMBL1349870HMS2689B21AKOS000761647AKOS030481375606089-85-4SMR000286881DB-268461ST511837381-PIPERIDINECARBOTHIOAMIDE, 3-(1H-BENZIMIDAZOL-2-YL)-N-(2-METHYLPHENYL)-3-(1H-1,3-BENZODIAZOL-2-YL)-N-(2-METHYLPHENYL)PIPERIDINE-1-CARBOTHIOAMIDE1-Piperidinecarbothioamide,3-(1H-benzimidazol-2-yl)-N-(2-methylphenyl)-(9CI)
Database identifiers
- CAS
606089-85-4- PubChem CID
- 3223944
- ChEMBL
CHEMBL1349870
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 76 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 471
Physicochemical properties
- Boiling point
- 572.2 · 572.2±60.0 °C(Predicted)
- Density
- 1.297 · 1.297±0.06 g/cm3(Predicted)
- pka
- 11.82 · 11.82±0.10(Predicted)
Chemistry & industry
Suppliers1 total
CHEMSTEP[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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