1-phenyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone

C15H12N2OS — CID 680743

IUPAC1-phenyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone
SMILESO=C(Cn1c(=S)[nH]c2ccccc21)c1ccccc1
InChIInChI=1S/C15H12N2OS/c18-14(11-6-2-1-3-7-11)10-17-13-9-5-4-8-12(13)16-15(17)19/h1-9H,10H2,(H,16,19)
InChIKeyZXZUKMKQRJQVRX-UHFFFAOYSA-N
MW268.34 g/mol
LogP3.58
Rot. Bonds3

About 1-phenyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone

1-phenyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone (PubChem CID 680743) has the molecular formula C15H12N2OS and a molecular weight of 268.34 g/mol. Its IUPAC name is 1-phenyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-phenyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone
PubChem CID680743
Molecular FormulaC15H12N2OS
Molecular Weight268.34 g/mol
Exact Mass268.07
IUPAC Name1-phenyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone
SMILESO=C(Cn1c(=S)[nH]c2ccccc21)c1ccccc1
InChIInChI=1S/C15H12N2OS/c18-14(11-6-2-1-3-7-11)10-17-13-9-5-4-8-12(13)16-15(17)19/h1-9H,10H2,(H,16,19)
InChIKeyZXZUKMKQRJQVRX-UHFFFAOYSA-N
XLogP3.58
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone?
The IUPAC name of 1-phenyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone (CID 680743) is 1-phenyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone.
What is the SMILES notation for 1-phenyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone?
The canonical SMILES for 1-phenyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone is O=C(Cn1c(=S)[nH]c2ccccc21)c1ccccc1.
What is the InChIKey of 1-phenyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone?
The InChIKey is ZXZUKMKQRJQVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS/c18-14(11-6-2-1-3-7-11)10-17-13-9-5-4-8-12(13)16-15(17)19/h1-9H,10H2,(H,16,19).
What are the key properties of 1-phenyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone?
1-phenyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone has a molecular weight of 268.34 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone is sourced from PubChem (CID 680743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).