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

C18H26N4OS — CID 5017850

IUPAC4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2-methoxyethyl)piperidine-1-carbothioamide
SMILESCOCCNC(=S)N1CCC(c2nc3cc(C)c(C)cc3[nH]2)CC1
InChIInChI=1S/C18H26N4OS/c1-12-10-15-16(11-13(12)2)21-17(20-15)14-4-7-22(8-5-14)18(24)19-6-9-23-3/h10-11,14H,4-9H2,1-3H3,(H,19,24)(H,20,21)
InChIKeyBASOERHTOWHKBB-UHFFFAOYSA-N
MW346.50 g/mol
LogP2.88
Rot. Bonds4

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

4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2-methoxyethyl)piperidine-1-carbothioamide (PubChem CID 5017850) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2-methoxyethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2-methoxyethyl)piperidine-1-carbothioamide
PubChem CID5017850
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2-methoxyethyl)piperidine-1-carbothioamide
SMILESCOCCNC(=S)N1CCC(c2nc3cc(C)c(C)cc3[nH]2)CC1
InChIInChI=1S/C18H26N4OS/c1-12-10-15-16(11-13(12)2)21-17(20-15)14-4-7-22(8-5-14)18(24)19-6-9-23-3/h10-11,14H,4-9H2,1-3H3,(H,19,24)(H,20,21)
InChIKeyBASOERHTOWHKBB-UHFFFAOYSA-N
XLogP2.88
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-methylpiperidine-1-carbothioamide
CID 1429964
3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-propylpiperidine-1-carbothioamide
CID 3223913
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2,5-dimethylphenyl)piperidine-1-carbothioamide
CID 1430280
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-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide
CID 3223896
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-(4-methylsulfanylphenyl)piperidine-1-carboxamide
CID 1430645
N-cyclohexyl-4-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide
CID 108781623
N-(2,5-dimethoxyphenyl)-2-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidin-1-yl]acetamide
CID 1453138
4-[(dimethylamino)methyl]-N-(2-methoxyethyl)piperidine-1-carbothioamide
CID 113224046
4-(1H-benzimidazol-2-yl)-N-(3-methoxyphenyl)piperidine-1-carbothioamide
CID 1430350

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2-methoxyethyl)piperidine-1-carbothioamide?
The IUPAC name of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2-methoxyethyl)piperidine-1-carbothioamide (CID 5017850) is 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2-methoxyethyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2-methoxyethyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2-methoxyethyl)piperidine-1-carbothioamide is COCCNC(=S)N1CCC(c2nc3cc(C)c(C)cc3[nH]2)CC1.
What is the InChIKey of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2-methoxyethyl)piperidine-1-carbothioamide?
The InChIKey is BASOERHTOWHKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-12-10-15-16(11-13(12)2)21-17(20-15)14-4-7-22(8-5-14)18(24)19-6-9-23-3/h10-11,14H,4-9H2,1-3H3,(H,19,24)(H,20,21).
What are the key properties of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2-methoxyethyl)piperidine-1-carbothioamide?
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2-methoxyethyl)piperidine-1-carbothioamide has a molecular weight of 346.50 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2-methoxyethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 5017850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).