2-[4-(4-ethylsulfanylphenyl)-2-oxoimidazolidin-1-yl]acetonitrile

C13H15N3OS — CID 116980185

IUPAC2-[4-(4-ethylsulfanylphenyl)-2-oxoimidazolidin-1-yl]acetonitrile
SMILESCCSc1ccc(C2CN(CC#N)C(=O)N2)cc1
InChIInChI=1S/C13H15N3OS/c1-2-18-11-5-3-10(4-6-11)12-9-16(8-7-14)13(17)15-12/h3-6,12H,2,8-9H2,1H3,(H,15,17)
InChIKeyINIHFTRVAUWGCV-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.39
Rot. Bonds4

About 2-[4-(4-ethylsulfanylphenyl)-2-oxoimidazolidin-1-yl]acetonitrile

2-[4-(4-ethylsulfanylphenyl)-2-oxoimidazolidin-1-yl]acetonitrile (PubChem CID 116980185) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-[4-(4-ethylsulfanylphenyl)-2-oxoimidazolidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-ethylsulfanylphenyl)-2-oxoimidazolidin-1-yl]acetonitrile
PubChem CID116980185
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name2-[4-(4-ethylsulfanylphenyl)-2-oxoimidazolidin-1-yl]acetonitrile
SMILESCCSc1ccc(C2CN(CC#N)C(=O)N2)cc1
InChIInChI=1S/C13H15N3OS/c1-2-18-11-5-3-10(4-6-11)12-9-16(8-7-14)13(17)15-12/h3-6,12H,2,8-9H2,1H3,(H,15,17)
InChIKeyINIHFTRVAUWGCV-UHFFFAOYSA-N
XLogP2.39
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-(4-ethylsulfanylphenyl)-2-oxoimidazolidin-1-yl]acetonitrile 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 2-[4-(4-ethylsulfanylphenyl)-2-oxoimidazolidin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(4-ethylsulfanylphenyl)-2-oxoimidazolidin-1-yl]acetonitrile (CID 116980185) is 2-[4-(4-ethylsulfanylphenyl)-2-oxoimidazolidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(4-ethylsulfanylphenyl)-2-oxoimidazolidin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(4-ethylsulfanylphenyl)-2-oxoimidazolidin-1-yl]acetonitrile is CCSc1ccc(C2CN(CC#N)C(=O)N2)cc1.
What is the InChIKey of 2-[4-(4-ethylsulfanylphenyl)-2-oxoimidazolidin-1-yl]acetonitrile?
The InChIKey is INIHFTRVAUWGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-2-18-11-5-3-10(4-6-11)12-9-16(8-7-14)13(17)15-12/h3-6,12H,2,8-9H2,1H3,(H,15,17).
What are the key properties of 2-[4-(4-ethylsulfanylphenyl)-2-oxoimidazolidin-1-yl]acetonitrile?
2-[4-(4-ethylsulfanylphenyl)-2-oxoimidazolidin-1-yl]acetonitrile has a molecular weight of 261.35 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylsulfanylphenyl)-2-oxoimidazolidin-1-yl]acetonitrile is sourced from PubChem (CID 116980185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).