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

C11H13N3OS — CID 2108955

IUPAC4-(1H-benzimidazol-2-ylsulfanyl)butanamide
SMILESNC(=O)CCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C11H13N3OS/c12-10(15)6-3-7-16-11-13-8-4-1-2-5-9(8)14-11/h1-2,4-5H,3,6-7H2,(H2,12,15)(H,13,14)
InChIKeyNJSGOXGECPJNCR-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.92
Rot. Bonds5

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

4-(1H-benzimidazol-2-ylsulfanyl)butanamide (PubChem CID 2108955) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanyl)butanamide.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanyl)butanamide
PubChem CID2108955
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name4-(1H-benzimidazol-2-ylsulfanyl)butanamide
SMILESNC(=O)CCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C11H13N3OS/c12-10(15)6-3-7-16-11-13-8-4-1-2-5-9(8)14-11/h1-2,4-5H,3,6-7H2,(H2,12,15)(H,13,14)
InChIKeyNJSGOXGECPJNCR-UHFFFAOYSA-N
XLogP1.92
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.92
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)butanamide?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)butanamide (CID 2108955) is 4-(1H-benzimidazol-2-ylsulfanyl)butanamide.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanyl)butanamide?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanyl)butanamide is NC(=O)CCCSc1nc2ccccc2[nH]1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanyl)butanamide?
The InChIKey is NJSGOXGECPJNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c12-10(15)6-3-7-16-11-13-8-4-1-2-5-9(8)14-11/h1-2,4-5H,3,6-7H2,(H2,12,15)(H,13,14).
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanyl)butanamide?
4-(1H-benzimidazol-2-ylsulfanyl)butanamide has a molecular weight of 235.31 g/mol, XLogP of 1.92, 5 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)butanamide is sourced from PubChem (CID 2108955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).