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

C14H16N2OS — CID 3610131

IUPAC2-(4-ethylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
SMILESCCc1ccc(N2C(=O)C3CCCN3C2=S)cc1
InChIInChI=1S/C14H16N2OS/c1-2-10-5-7-11(8-6-10)16-13(17)12-4-3-9-15(12)14(16)18/h5-8,12H,2-4,9H2,1H3
InChIKeyJXWUQWIMWCWJCK-UHFFFAOYSA-N
MW260.36 g/mol
LogP2.34
Rot. Bonds2

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

2-(4-ethylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one (PubChem CID 3610131) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name2-(4-ethylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
PubChem CID3610131
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name2-(4-ethylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
SMILESCCc1ccc(N2C(=O)C3CCCN3C2=S)cc1
InChIInChI=1S/C14H16N2OS/c1-2-10-5-7-11(8-6-10)16-13(17)12-4-3-9-15(12)14(16)18/h5-8,12H,2-4,9H2,1H3
InChIKeyJXWUQWIMWCWJCK-UHFFFAOYSA-N
XLogP2.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 52.34
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-(4-ethylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of 2-(4-ethylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one (CID 3610131) is 2-(4-ethylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one.
What is the SMILES notation for 2-(4-ethylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for 2-(4-ethylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one is CCc1ccc(N2C(=O)C3CCCN3C2=S)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
The InChIKey is JXWUQWIMWCWJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-2-10-5-7-11(8-6-10)16-13(17)12-4-3-9-15(12)14(16)18/h5-8,12H,2-4,9H2,1H3.
What are the key properties of 2-(4-ethylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
2-(4-ethylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one has a molecular weight of 260.36 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 3610131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).