4-(benzimidazol-1-yl)-N-propylpiperidine-1-carbothioamide

C16H22N4S — CID 3219909

IUPAC4-(benzimidazol-1-yl)-N-propylpiperidine-1-carbothioamide
SMILESCCCNC(=S)N1CCC(n2cnc3ccccc32)CC1
InChIInChI=1S/C16H22N4S/c1-2-9-17-16(21)19-10-7-13(8-11-19)20-12-18-14-5-3-4-6-15(14)20/h3-6,12-13H,2,7-11H2,1H3,(H,17,21)
InChIKeyXCYKMJSLPINMKN-UHFFFAOYSA-N
MW302.45 g/mol
LogP2.96
Rot. Bonds3

About 4-(benzimidazol-1-yl)-N-propylpiperidine-1-carbothioamide

4-(benzimidazol-1-yl)-N-propylpiperidine-1-carbothioamide (PubChem CID 3219909) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 4-(benzimidazol-1-yl)-N-propylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(benzimidazol-1-yl)-N-propylpiperidine-1-carbothioamide
PubChem CID3219909
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name4-(benzimidazol-1-yl)-N-propylpiperidine-1-carbothioamide
SMILESCCCNC(=S)N1CCC(n2cnc3ccccc32)CC1
InChIInChI=1S/C16H22N4S/c1-2-9-17-16(21)19-10-7-13(8-11-19)20-12-18-14-5-3-4-6-15(14)20/h3-6,12-13H,2,7-11H2,1H3,(H,17,21)
InChIKeyXCYKMJSLPINMKN-UHFFFAOYSA-N
XLogP2.96
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(benzimidazol-1-yl)piperidine-1-carboxylic acid
CID 22047977
3-(benzimidazol-1-yl)-N-propylcyclopentan-1-amine
CID 79644048
[3-(benzimidazol-1-yl)-1-(propylamino)cyclopentyl]methanol
CID 79647543
4-(5-fluorobenzimidazol-1-yl)-N-phenylpiperidine-1-carbothioamide
CID 1462301
1-[4-(benzimidazol-1-yl)piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone
CID 46090271
4-[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-N-tert-butyl-4-oxobutanamide
CID 121193865
3-(benzimidazol-1-yl)-N-methylcyclopentan-1-amine
CID 79643579
4-(benzimidazol-1-yl)cyclohexan-1-amine;dihydrochloride
CID 171992049
4-(benzimidazol-1-yl)cyclohexane-1-carboxylic acid
CID 82513545
[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 121193758
2-(benzimidazol-1-yl)-1-propylpiperidin-3-ol
CID 135304460
4-(5-fluorobenzimidazol-1-yl)-N-(4-methoxyphenyl)piperidine-1-carbothioamide
CID 43814425

Frequently Asked Questions

What is the IUPAC name of 4-(benzimidazol-1-yl)-N-propylpiperidine-1-carbothioamide?
The IUPAC name of 4-(benzimidazol-1-yl)-N-propylpiperidine-1-carbothioamide (CID 3219909) is 4-(benzimidazol-1-yl)-N-propylpiperidine-1-carbothioamide.
What is the SMILES notation for 4-(benzimidazol-1-yl)-N-propylpiperidine-1-carbothioamide?
The canonical SMILES for 4-(benzimidazol-1-yl)-N-propylpiperidine-1-carbothioamide is CCCNC(=S)N1CCC(n2cnc3ccccc32)CC1.
What is the InChIKey of 4-(benzimidazol-1-yl)-N-propylpiperidine-1-carbothioamide?
The InChIKey is XCYKMJSLPINMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-2-9-17-16(21)19-10-7-13(8-11-19)20-12-18-14-5-3-4-6-15(14)20/h3-6,12-13H,2,7-11H2,1H3,(H,17,21).
What are the key properties of 4-(benzimidazol-1-yl)-N-propylpiperidine-1-carbothioamide?
4-(benzimidazol-1-yl)-N-propylpiperidine-1-carbothioamide has a molecular weight of 302.45 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzimidazol-1-yl)-N-propylpiperidine-1-carbothioamide is sourced from PubChem (CID 3219909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).