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

C13H16N2O3S2 — CID 7119744

IUPAC(3aS,6aS)-3-(4-methoxyphenyl)-1-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
SMILESCOc1ccc(N2C(=S)N(C)[C@@H]3CS(=O)(=O)C[C@H]32)cc1
InChIInChI=1S/C13H16N2O3S2/c1-14-11-7-20(16,17)8-12(11)15(13(14)19)9-3-5-10(18-2)6-4-9/h3-6,11-12H,7-8H2,1-2H3/t11-,12-/m1/s1
InChIKeyTVGQPNZXHRTQKC-VXGBXAGGSA-N
MW312.42 g/mol
LogP0.90
Rot. Bonds2

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

(3aS,6aS)-3-(4-methoxyphenyl)-1-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione (PubChem CID 7119744) has the molecular formula C13H16N2O3S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is (3aS,6aS)-3-(4-methoxyphenyl)-1-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.

Molecular Properties

Compound Name(3aS,6aS)-3-(4-methoxyphenyl)-1-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
PubChem CID7119744
Molecular FormulaC13H16N2O3S2
Molecular Weight312.42 g/mol
Exact Mass312.06
IUPAC Name(3aS,6aS)-3-(4-methoxyphenyl)-1-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
SMILESCOc1ccc(N2C(=S)N(C)[C@@H]3CS(=O)(=O)C[C@H]32)cc1
InChIInChI=1S/C13H16N2O3S2/c1-14-11-7-20(16,17)8-12(11)15(13(14)19)9-3-5-10(18-2)6-4-9/h3-6,11-12H,7-8H2,1-2H3/t11-,12-/m1/s1
InChIKeyTVGQPNZXHRTQKC-VXGBXAGGSA-N
XLogP0.90
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aR)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 1281657
3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 2948597
(3aS,6aR)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 42589417
(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-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 1303919
(3aS,6aS)-3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 8833557
(3aS,6aS)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 7119565
(3aS,6aR)-3-(4-ethoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 6553797
(4aR,7aS)-4-(4-methoxyphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
CID 22690171
(3aR,6aS)-1-(4-methoxyphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1322412
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-(2-ethylphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7221054

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3-(4-methoxyphenyl)-1-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The IUPAC name of (3aS,6aS)-3-(4-methoxyphenyl)-1-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione (CID 7119744) is (3aS,6aS)-3-(4-methoxyphenyl)-1-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.
What is the SMILES notation for (3aS,6aS)-3-(4-methoxyphenyl)-1-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The canonical SMILES for (3aS,6aS)-3-(4-methoxyphenyl)-1-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is COc1ccc(N2C(=S)N(C)[C@@H]3CS(=O)(=O)C[C@H]32)cc1.
What is the InChIKey of (3aS,6aS)-3-(4-methoxyphenyl)-1-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The InChIKey is TVGQPNZXHRTQKC-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H16N2O3S2/c1-14-11-7-20(16,17)8-12(11)15(13(14)19)9-3-5-10(18-2)6-4-9/h3-6,11-12H,7-8H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (3aS,6aS)-3-(4-methoxyphenyl)-1-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
(3aS,6aS)-3-(4-methoxyphenyl)-1-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione has a molecular weight of 312.42 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3-(4-methoxyphenyl)-1-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is sourced from PubChem (CID 7119744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).