(3aS,6aR)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione

C18H17ClN2O3S2 — CID 6554619

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

(3aS,6aR)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione (PubChem CID 6554619) has the molecular formula C18H17ClN2O3S2 and a molecular weight of 408.93 g/mol. Its IUPAC name is (3aS,6aR)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.

Molecular Properties

• Compound Name: (3aS,6aR)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
• PubChem CID: 6554619
• Molecular Formula: C18H17ClN2O3S2
• Molecular Weight: 408.93 g/mol
• Exact Mass: 408.04
• IUPAC Name: (3aS,6aR)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
• SMILES: COc1cccc(N2C(=S)N(c3ccc(Cl)cc3)[C@H]3CS(=O)(=O)C[C@H]32)c1
• InChI: InChI=1S/C18H17ClN2O3S2/c1-24-15-4-2-3-14(9-15)21-17-11-26(22,23)10-16(17)20(18(21)25)13-7-5-12(19)6-8-13/h2-9,16-17H,10-11H2,1H3/t16-,17+/m0/s1
• InChIKey: DTAQZFOBIYLSDS-DLBZAZTESA-N
• XLogP: 3.13
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.93
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3aS,6aR)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione (CID 6554619) is (3aS,6aR)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.

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

The canonical SMILES for (3aS,6aR)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is COc1cccc(N2C(=S)N(c3ccc(Cl)cc3)[C@H]3CS(=O)(=O)C[C@H]32)c1.

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

The InChIKey is DTAQZFOBIYLSDS-DLBZAZTESA-N. The full InChI is InChI=1S/C18H17ClN2O3S2/c1-24-15-4-2-3-14(9-15)21-17-11-26(22,23)10-16(17)20(18(21)25)13-7-5-12(19)6-8-13/h2-9,16-17H,10-11H2,1H3/t16-,17+/m0/s1.

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

(3aS,6aR)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione has a molecular weight of 408.93 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is sourced from PubChem (CID 6554619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).