4-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methylphenyl)butanamide

C18H19N3OS — CID 2092674

IUPAC4-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methylphenyl)butanamide
SMILESCc1ccc(NC(=O)CCCSc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C18H19N3OS/c1-13-8-10-14(11-9-13)19-17(22)7-4-12-23-18-20-15-5-2-3-6-16(15)21-18/h2-3,5-6,8-11H,4,7,12H2,1H3,(H,19,22)(H,20,21)
InChIKeyVWPJGPRVHZJKCW-UHFFFAOYSA-N
MW325.44 g/mol
LogP4.38
Rot. Bonds6

About 4-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methylphenyl)butanamide

4-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methylphenyl)butanamide (PubChem CID 2092674) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methylphenyl)butanamide.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methylphenyl)butanamide
PubChem CID2092674
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name4-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methylphenyl)butanamide
SMILESCc1ccc(NC(=O)CCCSc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C18H19N3OS/c1-13-8-10-14(11-9-13)19-17(22)7-4-12-23-18-20-15-5-2-3-6-16(15)21-18/h2-3,5-6,8-11H,4,7,12H2,1H3,(H,19,22)(H,20,21)
InChIKeyVWPJGPRVHZJKCW-UHFFFAOYSA-N
XLogP4.38
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methylphenyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methylphenyl)butanamide?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methylphenyl)butanamide (CID 2092674) is 4-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methylphenyl)butanamide.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methylphenyl)butanamide?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methylphenyl)butanamide is Cc1ccc(NC(=O)CCCSc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methylphenyl)butanamide?
The InChIKey is VWPJGPRVHZJKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-13-8-10-14(11-9-13)19-17(22)7-4-12-23-18-20-15-5-2-3-6-16(15)21-18/h2-3,5-6,8-11H,4,7,12H2,1H3,(H,19,22)(H,20,21).
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methylphenyl)butanamide?
4-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methylphenyl)butanamide has a molecular weight of 325.44 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methylphenyl)butanamide is sourced from PubChem (CID 2092674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).