(3S)-3-(1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide

C21H24N4S — CID 51474217

IUPAC(3S)-3-(1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide
SMILESS=C(NCCc1ccccc1)N1CCC[C@H](c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C21H24N4S/c26-21(22-13-12-16-7-2-1-3-8-16)25-14-6-9-17(15-25)20-23-18-10-4-5-11-19(18)24-20/h1-5,7-8,10-11,17H,6,9,12-15H2,(H,22,26)(H,23,24)/t17-/m0/s1
InChIKeyOCOJEHZYKTTWKD-KRWDZBQOSA-N
MW364.52 g/mol
LogP3.86
Rot. Bonds4

About (3S)-3-(1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide

(3S)-3-(1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide (PubChem CID 51474217) has the molecular formula C21H24N4S and a molecular weight of 364.52 g/mol. Its IUPAC name is (3S)-3-(1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name(3S)-3-(1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide
PubChem CID51474217
Molecular FormulaC21H24N4S
Molecular Weight364.52 g/mol
Exact Mass364.17
IUPAC Name(3S)-3-(1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide
SMILESS=C(NCCc1ccccc1)N1CCC[C@H](c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C21H24N4S/c26-21(22-13-12-16-7-2-1-3-8-16)25-14-6-9-17(15-25)20-23-18-10-4-5-11-19(18)24-20/h1-5,7-8,10-11,17H,6,9,12-15H2,(H,22,26)(H,23,24)/t17-/m0/s1
InChIKeyOCOJEHZYKTTWKD-KRWDZBQOSA-N
XLogP3.86
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (3S)-3-(1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-(1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide
CID 51474218
3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide
CID 3223896
3-(1H-benzimidazol-2-yl)-N-benzylpiperidine-1-carboxamide
CID 42934572
N-benzyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide
CID 3223968
(3R)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-5-phenylpentan-1-one
CID 56933092
1-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-phenylmethoxyethanone
CID 95896011
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 51327259
methyl 3-(1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 110404102
(3S)-3-(1H-benzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carboxamide
CID 94585398
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 35348246
2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 43981456
N-[2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 51317520

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide?
The IUPAC name of (3S)-3-(1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide (CID 51474217) is (3S)-3-(1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide.
What is the SMILES notation for (3S)-3-(1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide?
The canonical SMILES for (3S)-3-(1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide is S=C(NCCc1ccccc1)N1CCC[C@H](c2nc3ccccc3[nH]2)C1.
What is the InChIKey of (3S)-3-(1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide?
The InChIKey is OCOJEHZYKTTWKD-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N4S/c26-21(22-13-12-16-7-2-1-3-8-16)25-14-6-9-17(15-25)20-23-18-10-4-5-11-19(18)24-20/h1-5,7-8,10-11,17H,6,9,12-15H2,(H,22,26)(H,23,24)/t17-/m0/s1.
What are the key properties of (3S)-3-(1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide?
(3S)-3-(1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide has a molecular weight of 364.52 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 51474217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).