1-ethyl-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione

C14H18N2O2S2 — CID 4159775

About 1-ethyl-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione

1-ethyl-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione (PubChem CID 4159775) has the molecular formula C14H18N2O2S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 1-ethyl-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.

Molecular Properties

• Compound Name: 1-ethyl-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
• PubChem CID: 4159775
• Molecular Formula: C14H18N2O2S2
• Molecular Weight: 310.44 g/mol
• Exact Mass: 310.08
• IUPAC Name: 1-ethyl-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
• SMILES: CCN1C(=S)N(c2ccc(C)cc2)C2CS(=O)(=O)CC21
• InChI: InChI=1S/C14H18N2O2S2/c1-3-15-12-8-20(17,18)9-13(12)16(14(15)19)11-6-4-10(2)5-7-11/h4-7,12-13H,3,8-9H2,1-2H3
• InChIKey: YFPFWHDHVLZDJT-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	310.44
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?

The IUPAC name of 1-ethyl-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione (CID 4159775) is 1-ethyl-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.

What is the SMILES notation for 1-ethyl-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?

The canonical SMILES for 1-ethyl-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is CCN1C(=S)N(c2ccc(C)cc2)C2CS(=O)(=O)CC21.

What is the InChIKey of 1-ethyl-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?

The InChIKey is YFPFWHDHVLZDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S2/c1-3-15-12-8-20(17,18)9-13(12)16(14(15)19)11-6-4-10(2)5-7-11/h4-7,12-13H,3,8-9H2,1-2H3.

What are the key properties of 1-ethyl-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?

1-ethyl-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione has a molecular weight of 310.44 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is sourced from PubChem (CID 4159775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).