(3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione

C13H16N2O2S2 — CID 41024921

IUPAC(3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
SMILESCc1cc(C)cc(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@@H]32)c1
InChIInChI=1S/C13H16N2O2S2/c1-8-3-9(2)5-10(4-8)15-12-7-19(16,17)6-11(12)14-13(15)18/h3-5,11-12H,6-7H2,1-2H3,(H,14,18)/t11-,12+/m1/s1
InChIKeyMQXOIPIKRNKRJK-NEPJUHHUSA-N
MW296.42 g/mol
LogP1.16
Rot. Bonds1

About (3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione

(3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione (PubChem CID 41024921) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is (3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione.

Molecular Properties

Compound Name(3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
PubChem CID41024921
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name(3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
SMILESCc1cc(C)cc(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@@H]32)c1
InChIInChI=1S/C13H16N2O2S2/c1-8-3-9(2)5-10(4-8)15-12-7-19(16,17)6-11(12)14-13(15)18/h3-5,11-12H,6-7H2,1-2H3,(H,14,18)/t11-,12+/m1/s1
InChIKeyMQXOIPIKRNKRJK-NEPJUHHUSA-N
XLogP1.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 8022703
(3aS,6aR)-3-(3-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 99977377
3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 43841784
(3aR,6aS)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 8022688
3-(3,5-dimethylphenyl)-1-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 20936723
(3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 40817598
(3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 1382652
(3aS,6aR)-3-(5-chloro-2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 8022685
(3aR,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 8022698
(3aR,6aR)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 8022702
3-(4-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
CID 102566812
3-(6-methoxy-1,3-benzothiazol-2-yl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 164663228

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
The IUPAC name of (3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione (CID 41024921) is (3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione.
What is the SMILES notation for (3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
The canonical SMILES for (3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione is Cc1cc(C)cc(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@@H]32)c1.
What is the InChIKey of (3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
The InChIKey is MQXOIPIKRNKRJK-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-8-3-9(2)5-10(4-8)15-12-7-19(16,17)6-11(12)14-13(15)18/h3-5,11-12H,6-7H2,1-2H3,(H,14,18)/t11-,12+/m1/s1.
What are the key properties of (3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
(3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione has a molecular weight of 296.42 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione is sourced from PubChem (CID 41024921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).