N-butyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide

C14H19N3OS — CID 2433271

IUPACN-butyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
SMILESCCCCNC(=O)CSc1nc2ccc(C)cc2[nH]1
InChIInChI=1S/C14H19N3OS/c1-3-4-7-15-13(18)9-19-14-16-11-6-5-10(2)8-12(11)17-14/h5-6,8H,3-4,7,9H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyWJTXLFOHJNNSQW-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.88
Rot. Bonds6

About N-butyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide

N-butyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide (PubChem CID 2433271) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is N-butyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
PubChem CID2433271
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC NameN-butyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
SMILESCCCCNC(=O)CSc1nc2ccc(C)cc2[nH]1
InChIInChI=1S/C14H19N3OS/c1-3-4-7-15-13(18)9-19-14-16-11-6-5-10(2)8-12(11)17-14/h5-6,8H,3-4,7,9H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyWJTXLFOHJNNSQW-UHFFFAOYSA-N
XLogP2.88
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-butyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide (CID 2433271) is N-butyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-butyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-butyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide is CCCCNC(=O)CSc1nc2ccc(C)cc2[nH]1.
What is the InChIKey of N-butyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The InChIKey is WJTXLFOHJNNSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-3-4-7-15-13(18)9-19-14-16-11-6-5-10(2)8-12(11)17-14/h5-6,8H,3-4,7,9H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of N-butyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide?
N-butyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide has a molecular weight of 277.39 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2433271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).