3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide

C23H28N4S — CID 3223896

IUPAC3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide
SMILESCc1cc2nc(C3CCCN(C(=S)NCCc4ccccc4)C3)[nH]c2cc1C
InChIInChI=1S/C23H28N4S/c1-16-13-20-21(14-17(16)2)26-22(25-20)19-9-6-12-27(15-19)23(28)24-11-10-18-7-4-3-5-8-18/h3-5,7-8,13-14,19H,6,9-12,15H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyNIGAYFDHQRUQMB-UHFFFAOYSA-N
MW392.57 g/mol
LogP4.48
Rot. Bonds4

About 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide

3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide (PubChem CID 3223896) has the molecular formula C23H28N4S and a molecular weight of 392.57 g/mol. Its IUPAC name is 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide
PubChem CID3223896
Molecular FormulaC23H28N4S
Molecular Weight392.57 g/mol
Exact Mass392.20
IUPAC Name3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide
SMILESCc1cc2nc(C3CCCN(C(=S)NCCc4ccccc4)C3)[nH]c2cc1C
InChIInChI=1S/C23H28N4S/c1-16-13-20-21(14-17(16)2)26-22(25-20)19-9-6-12-27(15-19)23(28)24-11-10-18-7-4-3-5-8-18/h3-5,7-8,13-14,19H,6,9-12,15H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyNIGAYFDHQRUQMB-UHFFFAOYSA-N
XLogP4.48
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide
CID 51474217
(3R)-3-(1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide
CID 51474218
3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-propylpiperidine-1-carbothioamide
CID 3223913
N-benzyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide
CID 3223968
N-(3-chlorophenyl)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide
CID 3223903
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2-methoxyethyl)piperidine-1-carbothioamide
CID 5017850
(3S)-N-benzyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide
CID 7099391
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-methylpiperidine-1-carbothioamide
CID 1429964
ethyl 1-(2-phenylethylcarbamothioyl)piperidine-3-carboxylate
CID 3789651
ethyl (3R)-1-(2-phenylethylcarbamothioyl)piperidine-3-carboxylate
CID 939416
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2,5-dimethylphenyl)piperidine-1-carbothioamide
CID 1430280
3-(1H-benzimidazol-2-yl)-N-benzylpiperidine-1-carboxamide
CID 42934572

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide?
The IUPAC name of 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide (CID 3223896) is 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide.
What is the SMILES notation for 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide?
The canonical SMILES for 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide is Cc1cc2nc(C3CCCN(C(=S)NCCc4ccccc4)C3)[nH]c2cc1C.
What is the InChIKey of 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide?
The InChIKey is NIGAYFDHQRUQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4S/c1-16-13-20-21(14-17(16)2)26-22(25-20)19-9-6-12-27(15-19)23(28)24-11-10-18-7-4-3-5-8-18/h3-5,7-8,13-14,19H,6,9-12,15H2,1-2H3,(H,24,28)(H,25,26).
What are the key properties of 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide?
3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide has a molecular weight of 392.57 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 3223896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).