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

C18H17N3O4S2 — CID 42589431

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

(3aS,6aS)-3-(2-methylphenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione (PubChem CID 42589431) has the molecular formula C18H17N3O4S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is (3aS,6aS)-3-(2-methylphenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.

Molecular Properties

• Compound Name: (3aS,6aS)-3-(2-methylphenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
• PubChem CID: 42589431
• Molecular Formula: C18H17N3O4S2
• Molecular Weight: 403.49 g/mol
• Exact Mass: 403.07
• IUPAC Name: (3aS,6aS)-3-(2-methylphenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
• SMILES: Cc1ccccc1N1C(=S)N(c2ccc([N+](=O)[O-])cc2)[C@@H]2CS(=O)(=O)C[C@H]21
• InChI: InChI=1S/C18H17N3O4S2/c1-12-4-2-3-5-15(12)20-17-11-27(24,25)10-16(17)19(18(20)26)13-6-8-14(9-7-13)21(22)23/h2-9,16-17H,10-11H2,1H3/t16-,17-/m1/s1
• InChIKey: KILJAUPCAWJQHD-IAGOWNOFSA-N
• XLogP: 2.68
• TPSA: 83.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.49
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3aS,6aS)-3-(2-methylphenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione (CID 42589431) is (3aS,6aS)-3-(2-methylphenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.

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

The canonical SMILES for (3aS,6aS)-3-(2-methylphenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is Cc1ccccc1N1C(=S)N(c2ccc([N+](=O)[O-])cc2)[C@@H]2CS(=O)(=O)C[C@H]21.

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

The InChIKey is KILJAUPCAWJQHD-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H17N3O4S2/c1-12-4-2-3-5-15(12)20-17-11-27(24,25)10-16(17)19(18(20)26)13-6-8-14(9-7-13)21(22)23/h2-9,16-17H,10-11H2,1H3/t16-,17-/m1/s1.

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

(3aS,6aS)-3-(2-methylphenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione has a molecular weight of 403.49 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-3-(2-methylphenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is sourced from PubChem (CID 42589431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).