3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanenitrile

C10H9N3S — CID 2809686

IUPAC3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanenitrile
SMILESN#CCCn1c(=S)[nH]c2ccccc21
InChIInChI=1S/C10H9N3S/c11-6-3-7-13-9-5-2-1-4-8(9)12-10(13)14/h1-2,4-5H,3,7H2,(H,12,14)
InChIKeyZTDPCQYRGYIUJZ-UHFFFAOYSA-N
MW203.27 g/mol
LogP2.61
Rot. Bonds2

About 3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanenitrile

3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanenitrile (PubChem CID 2809686) has the molecular formula C10H9N3S and a molecular weight of 203.27 g/mol. Its IUPAC name is 3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanenitrile
PubChem CID2809686
Molecular FormulaC10H9N3S
Molecular Weight203.27 g/mol
Exact Mass203.05
IUPAC Name3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanenitrile
SMILESN#CCCn1c(=S)[nH]c2ccccc21
InChIInChI=1S/C10H9N3S/c11-6-3-7-13-9-5-2-1-4-8(9)12-10(13)14/h1-2,4-5H,3,7H2,(H,12,14)
InChIKeyZTDPCQYRGYIUJZ-UHFFFAOYSA-N
XLogP2.61
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanenitrile 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 3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanenitrile?
The IUPAC name of 3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanenitrile (CID 2809686) is 3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanenitrile.
What is the SMILES notation for 3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanenitrile?
The canonical SMILES for 3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanenitrile is N#CCCn1c(=S)[nH]c2ccccc21.
What is the InChIKey of 3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanenitrile?
The InChIKey is ZTDPCQYRGYIUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3S/c11-6-3-7-13-9-5-2-1-4-8(9)12-10(13)14/h1-2,4-5H,3,7H2,(H,12,14).
What are the key properties of 3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanenitrile?
3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanenitrile has a molecular weight of 203.27 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanenitrile is sourced from PubChem (CID 2809686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).