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

C19H20N2O4S2 — CID 7119565

IUPAC(3aS,6aS)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
SMILESCOc1ccc(OC)c(N2C(=S)N(c3ccccc3)[C@@H]3CS(=O)(=O)C[C@H]32)c1
InChIInChI=1S/C19H20N2O4S2/c1-24-14-8-9-18(25-2)15(10-14)21-17-12-27(22,23)11-16(17)20(19(21)26)13-6-4-3-5-7-13/h3-10,16-17H,11-12H2,1-2H3/t16-,17-/m1/s1
InChIKeyMXMHXJVMUIQTIQ-IAGOWNOFSA-N
MW404.51 g/mol
LogP2.48
Rot. Bonds4

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

(3aS,6aS)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione (PubChem CID 7119565) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is (3aS,6aS)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.

Molecular Properties

Compound Name(3aS,6aS)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
PubChem CID7119565
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC Name(3aS,6aS)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
SMILESCOc1ccc(OC)c(N2C(=S)N(c3ccccc3)[C@@H]3CS(=O)(=O)C[C@H]32)c1
InChIInChI=1S/C19H20N2O4S2/c1-24-14-8-9-18(25-2)15(10-14)21-17-12-27(22,23)11-16(17)20(19(21)26)13-6-4-3-5-7-13/h3-10,16-17H,11-12H2,1-2H3/t16-,17-/m1/s1
InChIKeyMXMHXJVMUIQTIQ-IAGOWNOFSA-N
XLogP2.48
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aR)-3-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 1303919
(3aR,6aS)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 9196315
(3aS,6aR)-3-(2-methoxy-5-nitrophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 42589441
(3aS,6aR)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 1281657
(3aS,6aR)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 6554619
(3aS,6aR)-3-(4-ethoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 6553797
(3aS,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 6560011
3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 2948597
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 4750076
(3aS,6aS)-3-(4-methoxyphenyl)-1-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 7119744
(3aR,6aR)-1-ethyl-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 40921718
(3aS,6aR)-3-(4-fluorophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 6979920

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The IUPAC name of (3aS,6aS)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione (CID 7119565) is (3aS,6aS)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.
What is the SMILES notation for (3aS,6aS)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The canonical SMILES for (3aS,6aS)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is COc1ccc(OC)c(N2C(=S)N(c3ccccc3)[C@@H]3CS(=O)(=O)C[C@H]32)c1.
What is the InChIKey of (3aS,6aS)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The InChIKey is MXMHXJVMUIQTIQ-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H20N2O4S2/c1-24-14-8-9-18(25-2)15(10-14)21-17-12-27(22,23)11-16(17)20(19(21)26)13-6-4-3-5-7-13/h3-10,16-17H,11-12H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of (3aS,6aS)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
(3aS,6aS)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione has a molecular weight of 404.51 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is sourced from PubChem (CID 7119565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).