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

C14H16N2OS — CID 17021323

IUPAC2-(2,4-dimethylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
SMILESCc1ccc(N2C(=O)C3CCCN3C2=S)c(C)c1
InChIInChI=1S/C14H16N2OS/c1-9-5-6-11(10(2)8-9)16-13(17)12-4-3-7-15(12)14(16)18/h5-6,8,12H,3-4,7H2,1-2H3
InChIKeyCLEDLWYCXCONJR-UHFFFAOYSA-N
MW260.36 g/mol
LogP2.40
Rot. Bonds1

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

2-(2,4-dimethylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one (PubChem CID 17021323) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
PubChem CID17021323
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name2-(2,4-dimethylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
SMILESCc1ccc(N2C(=O)C3CCCN3C2=S)c(C)c1
InChIInChI=1S/C14H16N2OS/c1-9-5-6-11(10(2)8-9)16-13(17)12-4-3-7-15(12)14(16)18/h5-6,8,12H,3-4,7H2,1-2H3
InChIKeyCLEDLWYCXCONJR-UHFFFAOYSA-N
XLogP2.40
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(2,4-dimethylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of 2-(2,4-dimethylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one (CID 17021323) is 2-(2,4-dimethylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for 2-(2,4-dimethylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one is Cc1ccc(N2C(=O)C3CCCN3C2=S)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
The InChIKey is CLEDLWYCXCONJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-9-5-6-11(10(2)8-9)16-13(17)12-4-3-7-15(12)14(16)18/h5-6,8,12H,3-4,7H2,1-2H3.
What are the key properties of 2-(2,4-dimethylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
2-(2,4-dimethylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one has a molecular weight of 260.36 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 17021323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).