4-(5-benzyl-2-sulfanylidene-3H-benzimidazol-1-yl)butan-2-one

C18H18N2OS — CID 21269546

IUPAC4-(5-benzyl-2-sulfanylidene-3H-benzimidazol-1-yl)butan-2-one
SMILESCC(=O)CCn1c(=S)[nH]c2cc(Cc3ccccc3)ccc21
InChIInChI=1S/C18H18N2OS/c1-13(21)9-10-20-17-8-7-15(12-16(17)19-18(20)22)11-14-5-3-2-4-6-14/h2-8,12H,9-11H2,1H3,(H,19,22)
InChIKeyINOGMAWQGIMIEM-UHFFFAOYSA-N
MW310.42 g/mol
LogP4.27
Rot. Bonds5

About 4-(5-benzyl-2-sulfanylidene-3H-benzimidazol-1-yl)butan-2-one

4-(5-benzyl-2-sulfanylidene-3H-benzimidazol-1-yl)butan-2-one (PubChem CID 21269546) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 4-(5-benzyl-2-sulfanylidene-3H-benzimidazol-1-yl)butan-2-one.

Molecular Properties

Compound Name4-(5-benzyl-2-sulfanylidene-3H-benzimidazol-1-yl)butan-2-one
PubChem CID21269546
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name4-(5-benzyl-2-sulfanylidene-3H-benzimidazol-1-yl)butan-2-one
SMILESCC(=O)CCn1c(=S)[nH]c2cc(Cc3ccccc3)ccc21
InChIInChI=1S/C18H18N2OS/c1-13(21)9-10-20-17-8-7-15(12-16(17)19-18(20)22)11-14-5-3-2-4-6-14/h2-8,12H,9-11H2,1H3,(H,19,22)
InChIKeyINOGMAWQGIMIEM-UHFFFAOYSA-N
XLogP4.27
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(5-benzyl-2-sulfanylidene-3H-benzimidazol-1-yl)butan-2-one 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-(5-benzyl-2-sulfanylidene-3H-benzimidazol-1-yl)butan-2-one?
The IUPAC name of 4-(5-benzyl-2-sulfanylidene-3H-benzimidazol-1-yl)butan-2-one (CID 21269546) is 4-(5-benzyl-2-sulfanylidene-3H-benzimidazol-1-yl)butan-2-one.
What is the SMILES notation for 4-(5-benzyl-2-sulfanylidene-3H-benzimidazol-1-yl)butan-2-one?
The canonical SMILES for 4-(5-benzyl-2-sulfanylidene-3H-benzimidazol-1-yl)butan-2-one is CC(=O)CCn1c(=S)[nH]c2cc(Cc3ccccc3)ccc21.
What is the InChIKey of 4-(5-benzyl-2-sulfanylidene-3H-benzimidazol-1-yl)butan-2-one?
The InChIKey is INOGMAWQGIMIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-13(21)9-10-20-17-8-7-15(12-16(17)19-18(20)22)11-14-5-3-2-4-6-14/h2-8,12H,9-11H2,1H3,(H,19,22).
What are the key properties of 4-(5-benzyl-2-sulfanylidene-3H-benzimidazol-1-yl)butan-2-one?
4-(5-benzyl-2-sulfanylidene-3H-benzimidazol-1-yl)butan-2-one has a molecular weight of 310.42 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzyl-2-sulfanylidene-3H-benzimidazol-1-yl)butan-2-one is sourced from PubChem (CID 21269546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).