3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-propylpiperidine-1-carbothioamide

C18H26N4S — CID 3223913

IUPAC3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-propylpiperidine-1-carbothioamide
SMILESCCCNC(=S)N1CCCC(c2nc3cc(C)c(C)cc3[nH]2)C1
InChIInChI=1S/C18H26N4S/c1-4-7-19-18(23)22-8-5-6-14(11-22)17-20-15-9-12(2)13(3)10-16(15)21-17/h9-10,14H,4-8,11H2,1-3H3,(H,19,23)(H,20,21)
InChIKeyXVYVKQJUQCZZKA-UHFFFAOYSA-N
MW330.50 g/mol
LogP3.64
Rot. Bonds3

About 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-propylpiperidine-1-carbothioamide

3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-propylpiperidine-1-carbothioamide (PubChem CID 3223913) has the molecular formula C18H26N4S and a molecular weight of 330.50 g/mol. Its IUPAC name is 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-propylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-propylpiperidine-1-carbothioamide
PubChem CID3223913
Molecular FormulaC18H26N4S
Molecular Weight330.50 g/mol
Exact Mass330.19
IUPAC Name3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-propylpiperidine-1-carbothioamide
SMILESCCCNC(=S)N1CCCC(c2nc3cc(C)c(C)cc3[nH]2)C1
InChIInChI=1S/C18H26N4S/c1-4-7-19-18(23)22-8-5-6-14(11-22)17-20-15-9-12(2)13(3)10-16(15)21-17/h9-10,14H,4-8,11H2,1-3H3,(H,19,23)(H,20,21)
InChIKeyXVYVKQJUQCZZKA-UHFFFAOYSA-N
XLogP3.64
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 53.64
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

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-(2-methoxyethyl)piperidine-1-carbothioamide
CID 5017850
N-(3-chlorophenyl)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide
CID 3223903
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-methylpiperidine-1-carbothioamide
CID 1429964
N-benzyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide
CID 3223968
(3S)-3-(1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide
CID 51474217
(3R)-3-(1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide
CID 51474218
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2,5-dimethylphenyl)piperidine-1-carbothioamide
CID 1430280
N-cyclohexyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide
CID 3223963
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-(2,4-dimethylphenyl)piperidine-1-carbothioamide
CID 1430289
3-(6-chloro-1H-benzimidazol-2-yl)-N-(4-chlorophenyl)piperidine-1-carbothioamide
CID 3223996

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-propylpiperidine-1-carbothioamide?
The IUPAC name of 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-propylpiperidine-1-carbothioamide (CID 3223913) is 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-propylpiperidine-1-carbothioamide.
What is the SMILES notation for 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-propylpiperidine-1-carbothioamide?
The canonical SMILES for 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-propylpiperidine-1-carbothioamide is CCCNC(=S)N1CCCC(c2nc3cc(C)c(C)cc3[nH]2)C1.
What is the InChIKey of 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-propylpiperidine-1-carbothioamide?
The InChIKey is XVYVKQJUQCZZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4S/c1-4-7-19-18(23)22-8-5-6-14(11-22)17-20-15-9-12(2)13(3)10-16(15)21-17/h9-10,14H,4-8,11H2,1-3H3,(H,19,23)(H,20,21).
What are the key properties of 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-propylpiperidine-1-carbothioamide?
3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-propylpiperidine-1-carbothioamide has a molecular weight of 330.50 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-propylpiperidine-1-carbothioamide is sourced from PubChem (CID 3223913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).