3-(6-chloro-1H-benzimidazol-2-yl)-N-(4-chlorophenyl)piperidine-1-carbothioamide

C19H18Cl2N4S — CID 3223996

IUPAC3-(6-chloro-1H-benzimidazol-2-yl)-N-(4-chlorophenyl)piperidine-1-carbothioamide
SMILESS=C(Nc1ccc(Cl)cc1)N1CCCC(c2nc3ccc(Cl)cc3[nH]2)C1
InChIInChI=1S/C19H18Cl2N4S/c20-13-3-6-15(7-4-13)22-19(26)25-9-1-2-12(11-25)18-23-16-8-5-14(21)10-17(16)24-18/h3-8,10,12H,1-2,9,11H2,(H,22,26)(H,23,24)
InChIKeyDESWBGPMHGCNMN-UHFFFAOYSA-N
MW405.35 g/mol
LogP5.45
Rot. Bonds2

About 3-(6-chloro-1H-benzimidazol-2-yl)-N-(4-chlorophenyl)piperidine-1-carbothioamide

3-(6-chloro-1H-benzimidazol-2-yl)-N-(4-chlorophenyl)piperidine-1-carbothioamide (PubChem CID 3223996) has the molecular formula C19H18Cl2N4S and a molecular weight of 405.35 g/mol. Its IUPAC name is 3-(6-chloro-1H-benzimidazol-2-yl)-N-(4-chlorophenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name3-(6-chloro-1H-benzimidazol-2-yl)-N-(4-chlorophenyl)piperidine-1-carbothioamide
PubChem CID3223996
Molecular FormulaC19H18Cl2N4S
Molecular Weight405.35 g/mol
Exact Mass404.06
IUPAC Name3-(6-chloro-1H-benzimidazol-2-yl)-N-(4-chlorophenyl)piperidine-1-carbothioamide
SMILESS=C(Nc1ccc(Cl)cc1)N1CCCC(c2nc3ccc(Cl)cc3[nH]2)C1
InChIInChI=1S/C19H18Cl2N4S/c20-13-3-6-15(7-4-13)22-19(26)25-9-1-2-12(11-25)18-23-16-8-5-14(21)10-17(16)24-18/h3-8,10,12H,1-2,9,11H2,(H,22,26)(H,23,24)
InChIKeyDESWBGPMHGCNMN-UHFFFAOYSA-N
XLogP5.45
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.35
LogP ≤ 55.45
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

N-(4-chlorophenyl)-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide
CID 3223990
N-(3-chlorophenyl)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide
CID 3223903
4-(6-chloro-1H-benzimidazol-2-yl)-N-(4-chlorophenyl)piperidine-1-carboxamide
CID 1429871
N-cyclohexyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide
CID 3223963
4-(6-chloro-1H-benzimidazol-2-yl)-N-phenylpiperidine-1-carboxamide
CID 1429783
N-(4-chlorophenyl)-3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxamide
CID 134796934
N-benzyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide
CID 3223968
4-(1H-benzimidazol-2-yl)-N-phenylpiperidine-1-carbothioamide
CID 43815863
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide
CID 43815871
methyl 2-[[3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioyl]amino]benzoate
CID 3223984
3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-propylpiperidine-1-carbothioamide
CID 3223913
2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 1453163

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-1H-benzimidazol-2-yl)-N-(4-chlorophenyl)piperidine-1-carbothioamide?
The IUPAC name of 3-(6-chloro-1H-benzimidazol-2-yl)-N-(4-chlorophenyl)piperidine-1-carbothioamide (CID 3223996) is 3-(6-chloro-1H-benzimidazol-2-yl)-N-(4-chlorophenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 3-(6-chloro-1H-benzimidazol-2-yl)-N-(4-chlorophenyl)piperidine-1-carbothioamide?
The canonical SMILES for 3-(6-chloro-1H-benzimidazol-2-yl)-N-(4-chlorophenyl)piperidine-1-carbothioamide is S=C(Nc1ccc(Cl)cc1)N1CCCC(c2nc3ccc(Cl)cc3[nH]2)C1.
What is the InChIKey of 3-(6-chloro-1H-benzimidazol-2-yl)-N-(4-chlorophenyl)piperidine-1-carbothioamide?
The InChIKey is DESWBGPMHGCNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4S/c20-13-3-6-15(7-4-13)22-19(26)25-9-1-2-12(11-25)18-23-16-8-5-14(21)10-17(16)24-18/h3-8,10,12H,1-2,9,11H2,(H,22,26)(H,23,24).
What are the key properties of 3-(6-chloro-1H-benzimidazol-2-yl)-N-(4-chlorophenyl)piperidine-1-carbothioamide?
3-(6-chloro-1H-benzimidazol-2-yl)-N-(4-chlorophenyl)piperidine-1-carbothioamide has a molecular weight of 405.35 g/mol, XLogP of 5.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-1H-benzimidazol-2-yl)-N-(4-chlorophenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 3223996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).