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

C23H28N4S — CID 1430280

IUPAC4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2,5-dimethylphenyl)piperidine-1-carbothioamide
SMILESCc1ccc(C)c(NC(=S)N2CCC(c3nc4cc(C)c(C)cc4[nH]3)CC2)c1
InChIInChI=1S/C23H28N4S/c1-14-5-6-15(2)19(11-14)26-23(28)27-9-7-18(8-10-27)22-24-20-12-16(3)17(4)13-21(20)25-22/h5-6,11-13,18H,7-10H2,1-4H3,(H,24,25)(H,26,28)
InChIKeyIFWDHLPXGYCGME-UHFFFAOYSA-N
MW392.57 g/mol
LogP5.37
Rot. Bonds2

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

4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2,5-dimethylphenyl)piperidine-1-carbothioamide (PubChem CID 1430280) has the molecular formula C23H28N4S and a molecular weight of 392.57 g/mol. Its IUPAC name is 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2,5-dimethylphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2,5-dimethylphenyl)piperidine-1-carbothioamide
PubChem CID1430280
Molecular FormulaC23H28N4S
Molecular Weight392.57 g/mol
Exact Mass392.20
IUPAC Name4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2,5-dimethylphenyl)piperidine-1-carbothioamide
SMILESCc1ccc(C)c(NC(=S)N2CCC(c3nc4cc(C)c(C)cc4[nH]3)CC2)c1
InChIInChI=1S/C23H28N4S/c1-14-5-6-15(2)19(11-14)26-23(28)27-9-7-18(8-10-27)22-24-20-12-16(3)17(4)13-21(20)25-22/h5-6,11-13,18H,7-10H2,1-4H3,(H,24,25)(H,26,28)
InChIKeyIFWDHLPXGYCGME-UHFFFAOYSA-N
XLogP5.37
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.57
LogP ≤ 55.37
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

4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2,4-dimethylphenyl)piperidine-1-carbothioamide
CID 1430289
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-methylpiperidine-1-carbothioamide
CID 1429964
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-(2-methoxyethyl)piperidine-1-carbothioamide
CID 5017850
N-cyclohexyl-4-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide
CID 108781623
3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-propylpiperidine-1-carbothioamide
CID 3223913
N-(3-chlorophenyl)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide
CID 3223903
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-methylsulfanylphenyl)piperidine-1-carboxamide
CID 1430645
N-(2,5-dimethylphenyl)-3-methylpiperidine-1-carbothioamide
CID 3478080
4-(1H-benzimidazol-2-yl)-N-phenylpiperidine-1-carbothioamide
CID 43815863
cyclohexyl-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
CID 5216675

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2,5-dimethylphenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2,5-dimethylphenyl)piperidine-1-carbothioamide (CID 1430280) is 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2,5-dimethylphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2,5-dimethylphenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2,5-dimethylphenyl)piperidine-1-carbothioamide is Cc1ccc(C)c(NC(=S)N2CCC(c3nc4cc(C)c(C)cc4[nH]3)CC2)c1.
What is the InChIKey of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2,5-dimethylphenyl)piperidine-1-carbothioamide?
The InChIKey is IFWDHLPXGYCGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4S/c1-14-5-6-15(2)19(11-14)26-23(28)27-9-7-18(8-10-27)22-24-20-12-16(3)17(4)13-21(20)25-22/h5-6,11-13,18H,7-10H2,1-4H3,(H,24,25)(H,26,28).
What are the key properties of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2,5-dimethylphenyl)piperidine-1-carbothioamide?
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2,5-dimethylphenyl)piperidine-1-carbothioamide has a molecular weight of 392.57 g/mol, XLogP of 5.37, 2 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-(2,5-dimethylphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 1430280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).