2-(4-methylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one

C13H14N2OS — CID 3596461

IUPAC2-(4-methylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
SMILESCc1ccc(N2C(=O)C3CCCN3C2=S)cc1
InChIInChI=1S/C13H14N2OS/c1-9-4-6-10(7-5-9)15-12(16)11-3-2-8-14(11)13(15)17/h4-7,11H,2-3,8H2,1H3
InChIKeyCAJVJVBMUUICPN-UHFFFAOYSA-N
MW246.33 g/mol
LogP2.09
Rot. Bonds1

About 2-(4-methylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one

2-(4-methylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one (PubChem CID 3596461) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-(4-methylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
PubChem CID3596461
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name2-(4-methylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
SMILESCc1ccc(N2C(=O)C3CCCN3C2=S)cc1
InChIInChI=1S/C13H14N2OS/c1-9-4-6-10(7-5-9)15-12(16)11-3-2-8-14(11)13(15)17/h4-7,11H,2-3,8H2,1H3
InChIKeyCAJVJVBMUUICPN-UHFFFAOYSA-N
XLogP2.09
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-methylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-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 2-(4-methylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of 2-(4-methylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one (CID 3596461) is 2-(4-methylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one.
What is the SMILES notation for 2-(4-methylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for 2-(4-methylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one is Cc1ccc(N2C(=O)C3CCCN3C2=S)cc1.
What is the InChIKey of 2-(4-methylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
The InChIKey is CAJVJVBMUUICPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-9-4-6-10(7-5-9)15-12(16)11-3-2-8-14(11)13(15)17/h4-7,11H,2-3,8H2,1H3.
What are the key properties of 2-(4-methylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
2-(4-methylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one has a molecular weight of 246.33 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 3596461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).