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

C21H23ClN4S — CID 3223903

IUPACN-(3-chlorophenyl)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide
SMILESCc1cc2nc(C3CCCN(C(=S)Nc4cccc(Cl)c4)C3)[nH]c2cc1C
InChIInChI=1S/C21H23ClN4S/c1-13-9-18-19(10-14(13)2)25-20(24-18)15-5-4-8-26(12-15)21(27)23-17-7-3-6-16(22)11-17/h3,6-7,9-11,15H,4-5,8,12H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyNRUMYGHRVOBUBN-UHFFFAOYSA-N
MW398.96 g/mol
LogP5.41
Rot. Bonds2

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

N-(3-chlorophenyl)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide (PubChem CID 3223903) has the molecular formula C21H23ClN4S and a molecular weight of 398.96 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide
PubChem CID3223903
Molecular FormulaC21H23ClN4S
Molecular Weight398.96 g/mol
Exact Mass398.13
IUPAC NameN-(3-chlorophenyl)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide
SMILESCc1cc2nc(C3CCCN(C(=S)Nc4cccc(Cl)c4)C3)[nH]c2cc1C
InChIInChI=1S/C21H23ClN4S/c1-13-9-18-19(10-14(13)2)25-20(24-18)15-5-4-8-26(12-15)21(27)23-17-7-3-6-16(22)11-17/h3,6-7,9-11,15H,4-5,8,12H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyNRUMYGHRVOBUBN-UHFFFAOYSA-N
XLogP5.41
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.96
LogP ≤ 55.41
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

3-(6-chloro-1H-benzimidazol-2-yl)-N-(4-chlorophenyl)piperidine-1-carbothioamide
CID 3223996
3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-propylpiperidine-1-carbothioamide
CID 3223913
3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide
CID 3223896
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide
CID 43815871
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-methylpiperidine-1-carbothioamide
CID 1429964
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2,5-dimethylphenyl)piperidine-1-carbothioamide
CID 1430280
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2,4-dimethylphenyl)piperidine-1-carbothioamide
CID 1430289
N-(3-chlorophenyl)-3-(1H-indazol-5-ylamino)piperidine-1-carbothioamide
CID 143370501
3-(1H-benzimidazol-2-yl)-N-(3-methylphenyl)piperidine-1-carboxamide
CID 44754575
N-(4-chlorophenyl)-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide
CID 3223990
N-cyclohexyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide
CID 3223963
N-benzyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide
CID 3223968

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide?
The IUPAC name of N-(3-chlorophenyl)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide (CID 3223903) is N-(3-chlorophenyl)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide.
What is the SMILES notation for N-(3-chlorophenyl)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide?
The canonical SMILES for N-(3-chlorophenyl)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide is Cc1cc2nc(C3CCCN(C(=S)Nc4cccc(Cl)c4)C3)[nH]c2cc1C.
What is the InChIKey of N-(3-chlorophenyl)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide?
The InChIKey is NRUMYGHRVOBUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4S/c1-13-9-18-19(10-14(13)2)25-20(24-18)15-5-4-8-26(12-15)21(27)23-17-7-3-6-16(22)11-17/h3,6-7,9-11,15H,4-5,8,12H2,1-2H3,(H,23,27)(H,24,25).
What are the key properties of N-(3-chlorophenyl)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide?
N-(3-chlorophenyl)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide has a molecular weight of 398.96 g/mol, XLogP of 5.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide is sourced from PubChem (CID 3223903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).