4-(1H-benzimidazol-2-ylsulfanyl)-N-(3-methylphenyl)butanamide

C18H19N3OS — CID 2094910

IUPAC4-(1H-benzimidazol-2-ylsulfanyl)-N-(3-methylphenyl)butanamide
SMILESCc1cccc(NC(=O)CCCSc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C18H19N3OS/c1-13-6-4-7-14(12-13)19-17(22)10-5-11-23-18-20-15-8-2-3-9-16(15)21-18/h2-4,6-9,12H,5,10-11H2,1H3,(H,19,22)(H,20,21)
InChIKeyBLDINCVCCOGMHJ-UHFFFAOYSA-N
MW325.44 g/mol
LogP4.38
Rot. Bonds6

About 4-(1H-benzimidazol-2-ylsulfanyl)-N-(3-methylphenyl)butanamide

4-(1H-benzimidazol-2-ylsulfanyl)-N-(3-methylphenyl)butanamide (PubChem CID 2094910) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanyl)-N-(3-methylphenyl)butanamide.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanyl)-N-(3-methylphenyl)butanamide
PubChem CID2094910
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name4-(1H-benzimidazol-2-ylsulfanyl)-N-(3-methylphenyl)butanamide
SMILESCc1cccc(NC(=O)CCCSc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C18H19N3OS/c1-13-6-4-7-14(12-13)19-17(22)10-5-11-23-18-20-15-8-2-3-9-16(15)21-18/h2-4,6-9,12H,5,10-11H2,1H3,(H,19,22)(H,20,21)
InChIKeyBLDINCVCCOGMHJ-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-N-(3-methylphenyl)butanamide?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-N-(3-methylphenyl)butanamide (CID 2094910) is 4-(1H-benzimidazol-2-ylsulfanyl)-N-(3-methylphenyl)butanamide.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanyl)-N-(3-methylphenyl)butanamide?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanyl)-N-(3-methylphenyl)butanamide is Cc1cccc(NC(=O)CCCSc2nc3ccccc3[nH]2)c1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanyl)-N-(3-methylphenyl)butanamide?
The InChIKey is BLDINCVCCOGMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-13-6-4-7-14(12-13)19-17(22)10-5-11-23-18-20-15-8-2-3-9-16(15)21-18/h2-4,6-9,12H,5,10-11H2,1H3,(H,19,22)(H,20,21).
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanyl)-N-(3-methylphenyl)butanamide?
4-(1H-benzimidazol-2-ylsulfanyl)-N-(3-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-(3-methylphenyl)butanamide is sourced from PubChem (CID 2094910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).