N-butyl-2-methylsulfanylbenzimidazole-1-carboxamide

C13H17N3OS — CID 5096202

IUPACN-butyl-2-methylsulfanylbenzimidazole-1-carboxamide
SMILESCCCCNC(=O)n1c(SC)nc2ccccc21
InChIInChI=1S/C13H17N3OS/c1-3-4-9-14-12(17)16-11-8-6-5-7-10(11)15-13(16)18-2/h5-8H,3-4,9H2,1-2H3,(H,14,17)
InChIKeyVXAJEBFJLKEQIG-UHFFFAOYSA-N
MW263.37 g/mol
LogP3.12
Rot. Bonds4

About N-butyl-2-methylsulfanylbenzimidazole-1-carboxamide

N-butyl-2-methylsulfanylbenzimidazole-1-carboxamide (PubChem CID 5096202) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is N-butyl-2-methylsulfanylbenzimidazole-1-carboxamide.

Molecular Properties

Compound NameN-butyl-2-methylsulfanylbenzimidazole-1-carboxamide
PubChem CID5096202
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC NameN-butyl-2-methylsulfanylbenzimidazole-1-carboxamide
SMILESCCCCNC(=O)n1c(SC)nc2ccccc21
InChIInChI=1S/C13H17N3OS/c1-3-4-9-14-12(17)16-11-8-6-5-7-10(11)15-13(16)18-2/h5-8H,3-4,9H2,1-2H3,(H,14,17)
InChIKeyVXAJEBFJLKEQIG-UHFFFAOYSA-N
XLogP3.12
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-methylbenzimidazole-1-carboxamide carbamate
CID 19876932
2-methylsulfanylbenzimidazole-1-carboxamide
CID 67564137
methyl 2-methylsulfanylbenzimidazole-1-carboxylate
CID 595855
N-[1-(hexylcarbamoyl)benzimidazol-2-yl]-N-methylcarbamate
CID 57376670
2-methylsulfanyl-1-pentylbenzimidazole
CID 112774737
1-ethoxyethyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate
CID 18948009
2-amino-N-ethylbenzimidazole-1-carboxamide
CID 12526522
2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-pentylacetamide
CID 33247965
methyl N-[1-(5-aminopentylcarbamoyl)benzimidazol-2-yl]carbamate
CID 70848441
N-butyl-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53028750
[1-(butylcarbamoyl)-4-methylbenzimidazol-2-yl] formate
CID 123590959
2-[2-(2-acetamidoethyl)benzimidazol-1-yl]-N-butylacetamide
CID 17030211

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-methylsulfanylbenzimidazole-1-carboxamide?
The IUPAC name of N-butyl-2-methylsulfanylbenzimidazole-1-carboxamide (CID 5096202) is N-butyl-2-methylsulfanylbenzimidazole-1-carboxamide.
What is the SMILES notation for N-butyl-2-methylsulfanylbenzimidazole-1-carboxamide?
The canonical SMILES for N-butyl-2-methylsulfanylbenzimidazole-1-carboxamide is CCCCNC(=O)n1c(SC)nc2ccccc21.
What is the InChIKey of N-butyl-2-methylsulfanylbenzimidazole-1-carboxamide?
The InChIKey is VXAJEBFJLKEQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-3-4-9-14-12(17)16-11-8-6-5-7-10(11)15-13(16)18-2/h5-8H,3-4,9H2,1-2H3,(H,14,17).
What are the key properties of N-butyl-2-methylsulfanylbenzimidazole-1-carboxamide?
N-butyl-2-methylsulfanylbenzimidazole-1-carboxamide has a molecular weight of 263.37 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-methylsulfanylbenzimidazole-1-carboxamide is sourced from PubChem (CID 5096202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).