4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-methylpiperidine-1-carbothioamide

C16H22N4S — CID 1429964

IUPAC4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-methylpiperidine-1-carbothioamide
SMILESCNC(=S)N1CCC(c2nc3cc(C)c(C)cc3[nH]2)CC1
InChIInChI=1S/C16H22N4S/c1-10-8-13-14(9-11(10)2)19-15(18-13)12-4-6-20(7-5-12)16(21)17-3/h8-9,12H,4-7H2,1-3H3,(H,17,21)(H,18,19)
InChIKeyMHMGSCFBWJDACG-UHFFFAOYSA-N
MW302.45 g/mol
LogP2.86
Rot. Bonds1

About 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-methylpiperidine-1-carbothioamide

4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-methylpiperidine-1-carbothioamide (PubChem CID 1429964) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-methylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-methylpiperidine-1-carbothioamide
PubChem CID1429964
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-methylpiperidine-1-carbothioamide
SMILESCNC(=S)N1CCC(c2nc3cc(C)c(C)cc3[nH]2)CC1
InChIInChI=1S/C16H22N4S/c1-10-8-13-14(9-11(10)2)19-15(18-13)12-4-6-20(7-5-12)16(21)17-3/h8-9,12H,4-7H2,1-3H3,(H,17,21)(H,18,19)
InChIKeyMHMGSCFBWJDACG-UHFFFAOYSA-N
XLogP2.86
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-methylpiperidine-1-carbothioamide?
The IUPAC name of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-methylpiperidine-1-carbothioamide (CID 1429964) is 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-methylpiperidine-1-carbothioamide.
What is the SMILES notation for 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-methylpiperidine-1-carbothioamide?
The canonical SMILES for 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-methylpiperidine-1-carbothioamide is CNC(=S)N1CCC(c2nc3cc(C)c(C)cc3[nH]2)CC1.
What is the InChIKey of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-methylpiperidine-1-carbothioamide?
The InChIKey is MHMGSCFBWJDACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-10-8-13-14(9-11(10)2)19-15(18-13)12-4-6-20(7-5-12)16(21)17-3/h8-9,12H,4-7H2,1-3H3,(H,17,21)(H,18,19).
What are the key properties of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-methylpiperidine-1-carbothioamide?
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-methylpiperidine-1-carbothioamide has a molecular weight of 302.45 g/mol, XLogP of 2.86, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-methylpiperidine-1-carbothioamide is sourced from PubChem (CID 1429964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).