(E)-2-benzoyl-3-(2-sulfanylideneimidazolidin-1-yl)prop-2-enenitrile

C13H11N3OS — CID 44565560

IUPAC(E)-2-benzoyl-3-(2-sulfanylideneimidazolidin-1-yl)prop-2-enenitrile
SMILESN#C/C(=C\N1CCNC1=S)C(=O)c1ccccc1
InChIInChI=1S/C13H11N3OS/c14-8-11(9-16-7-6-15-13(16)18)12(17)10-4-2-1-3-5-10/h1-5,9H,6-7H2,(H,15,18)/b11-9+
InChIKeyDMGBVSROJMFZGR-PKNBQFBNSA-N
MW257.32 g/mol
LogP1.47
Rot. Bonds3

About (E)-2-benzoyl-3-(2-sulfanylideneimidazolidin-1-yl)prop-2-enenitrile

(E)-2-benzoyl-3-(2-sulfanylideneimidazolidin-1-yl)prop-2-enenitrile (PubChem CID 44565560) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is (E)-2-benzoyl-3-(2-sulfanylideneimidazolidin-1-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-benzoyl-3-(2-sulfanylideneimidazolidin-1-yl)prop-2-enenitrile
PubChem CID44565560
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name(E)-2-benzoyl-3-(2-sulfanylideneimidazolidin-1-yl)prop-2-enenitrile
SMILESN#C/C(=C\N1CCNC1=S)C(=O)c1ccccc1
InChIInChI=1S/C13H11N3OS/c14-8-11(9-16-7-6-15-13(16)18)12(17)10-4-2-1-3-5-10/h1-5,9H,6-7H2,(H,15,18)/b11-9+
InChIKeyDMGBVSROJMFZGR-PKNBQFBNSA-N
XLogP1.47
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (E)-2-benzoyl-3-(2-sulfanylideneimidazolidin-1-yl)prop-2-enenitrile 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 (E)-2-benzoyl-3-(2-sulfanylideneimidazolidin-1-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-benzoyl-3-(2-sulfanylideneimidazolidin-1-yl)prop-2-enenitrile (CID 44565560) is (E)-2-benzoyl-3-(2-sulfanylideneimidazolidin-1-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-benzoyl-3-(2-sulfanylideneimidazolidin-1-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-benzoyl-3-(2-sulfanylideneimidazolidin-1-yl)prop-2-enenitrile is N#C/C(=C\N1CCNC1=S)C(=O)c1ccccc1.
What is the InChIKey of (E)-2-benzoyl-3-(2-sulfanylideneimidazolidin-1-yl)prop-2-enenitrile?
The InChIKey is DMGBVSROJMFZGR-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H11N3OS/c14-8-11(9-16-7-6-15-13(16)18)12(17)10-4-2-1-3-5-10/h1-5,9H,6-7H2,(H,15,18)/b11-9+.
What are the key properties of (E)-2-benzoyl-3-(2-sulfanylideneimidazolidin-1-yl)prop-2-enenitrile?
(E)-2-benzoyl-3-(2-sulfanylideneimidazolidin-1-yl)prop-2-enenitrile has a molecular weight of 257.32 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzoyl-3-(2-sulfanylideneimidazolidin-1-yl)prop-2-enenitrile is sourced from PubChem (CID 44565560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).