N-benzyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide

C21H24N4S — CID 3223968

IUPACN-benzyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide
SMILESCc1ccc2nc(C3CCCN(C(=S)NCc4ccccc4)C3)[nH]c2c1
InChIInChI=1S/C21H24N4S/c1-15-9-10-18-19(12-15)24-20(23-18)17-8-5-11-25(14-17)21(26)22-13-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3,(H,22,26)(H,23,24)
InChIKeyYEWSRHQSULAMOK-UHFFFAOYSA-N
MW364.52 g/mol
LogP4.13
Rot. Bonds3

About N-benzyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide

N-benzyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide (PubChem CID 3223968) has the molecular formula C21H24N4S and a molecular weight of 364.52 g/mol. Its IUPAC name is N-benzyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-benzyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide
PubChem CID3223968
Molecular FormulaC21H24N4S
Molecular Weight364.52 g/mol
Exact Mass364.17
IUPAC NameN-benzyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide
SMILESCc1ccc2nc(C3CCCN(C(=S)NCc4ccccc4)C3)[nH]c2c1
InChIInChI=1S/C21H24N4S/c1-15-9-10-18-19(12-15)24-20(23-18)17-8-5-11-25(14-17)21(26)22-13-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3,(H,22,26)(H,23,24)
InChIKeyYEWSRHQSULAMOK-UHFFFAOYSA-N
XLogP4.13
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 54.13
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)-N-benzyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide
CID 7099391
N-cyclohexyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide
CID 3223963
3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide
CID 3223896
(3R)-3-(1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide
CID 51474218
(3S)-3-(1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide
CID 51474217
3-(1H-benzimidazol-2-yl)-N-benzylpiperidine-1-carboxamide
CID 42934572
methyl 2-[[3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioyl]amino]benzoate
CID 3223984
1-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 47091224
3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-propylpiperidine-1-carbothioamide
CID 3223913
N-cyclohexyl-4-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide
CID 108781623
2-methyl-1-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one
CID 122137072
N-(4-chlorophenyl)-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide
CID 3223990

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide?
The IUPAC name of N-benzyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide (CID 3223968) is N-benzyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide.
What is the SMILES notation for N-benzyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide?
The canonical SMILES for N-benzyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide is Cc1ccc2nc(C3CCCN(C(=S)NCc4ccccc4)C3)[nH]c2c1.
What is the InChIKey of N-benzyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide?
The InChIKey is YEWSRHQSULAMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4S/c1-15-9-10-18-19(12-15)24-20(23-18)17-8-5-11-25(14-17)21(26)22-13-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3,(H,22,26)(H,23,24).
What are the key properties of N-benzyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide?
N-benzyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide has a molecular weight of 364.52 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide is sourced from PubChem (CID 3223968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).