(3aR,6aR)-1-(2-methoxyethyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione

C15H17F3N2O3S2 — CID 41025042

IUPAC(3aR,6aR)-1-(2-methoxyethyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
SMILESCOCCN1C(=S)N(c2cccc(C(F)(F)F)c2)[C@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C15H17F3N2O3S2/c1-23-6-5-19-12-8-25(21,22)9-13(12)20(14(19)24)11-4-2-3-10(7-11)15(16,17)18/h2-4,7,12-13H,5-6,8-9H2,1H3/t12-,13-/m0/s1
InChIKeyALPTXGOTPJZDGE-STQMWFEESA-N
MW394.44 g/mol
LogP1.92
Rot. Bonds4

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

(3aR,6aR)-1-(2-methoxyethyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione (PubChem CID 41025042) has the molecular formula C15H17F3N2O3S2 and a molecular weight of 394.44 g/mol. Its IUPAC name is (3aR,6aR)-1-(2-methoxyethyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.

Molecular Properties

Compound Name(3aR,6aR)-1-(2-methoxyethyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
PubChem CID41025042
Molecular FormulaC15H17F3N2O3S2
Molecular Weight394.44 g/mol
Exact Mass394.06
IUPAC Name(3aR,6aR)-1-(2-methoxyethyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
SMILESCOCCN1C(=S)N(c2cccc(C(F)(F)F)c2)[C@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C15H17F3N2O3S2/c1-23-6-5-19-12-8-25(21,22)9-13(12)20(14(19)24)11-4-2-3-10(7-11)15(16,17)18/h2-4,7,12-13H,5-6,8-9H2,1H3/t12-,13-/m0/s1
InChIKeyALPTXGOTPJZDGE-STQMWFEESA-N
XLogP1.92
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.92
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

5,5-dioxo-1-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 2941826
(3aS,6aS)-3-(4-bromo-2-fluorophenyl)-1-(2-methoxyethyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 41026628
(3aR,6aS)-3-(2-methylphenyl)-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1415424
(3aR,6aR)-1-ethyl-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 41064708
N-[(3aR,6aS)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methoxyacetamide
CID 7596278
1-(3,4-dichlorophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 3677073
6,6-dioxo-1-phenyl-4-[3-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 164663500
(3aS,6aR)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 1281657
(3aR,6aR)-1-(3-nitrophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 40836305
1-(3-nitrophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 18888004
(3aR,6aS)-3-(2-chlorophenyl)-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1236419
(3aR,6aR)-3-(3,5-dimethylphenyl)-5,5-dioxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 92692855

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-1-(2-methoxyethyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The IUPAC name of (3aR,6aR)-1-(2-methoxyethyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione (CID 41025042) is (3aR,6aR)-1-(2-methoxyethyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.
What is the SMILES notation for (3aR,6aR)-1-(2-methoxyethyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The canonical SMILES for (3aR,6aR)-1-(2-methoxyethyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is COCCN1C(=S)N(c2cccc(C(F)(F)F)c2)[C@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (3aR,6aR)-1-(2-methoxyethyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The InChIKey is ALPTXGOTPJZDGE-STQMWFEESA-N. The full InChI is InChI=1S/C15H17F3N2O3S2/c1-23-6-5-19-12-8-25(21,22)9-13(12)20(14(19)24)11-4-2-3-10(7-11)15(16,17)18/h2-4,7,12-13H,5-6,8-9H2,1H3/t12-,13-/m0/s1.
What are the key properties of (3aR,6aR)-1-(2-methoxyethyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
(3aR,6aR)-1-(2-methoxyethyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione has a molecular weight of 394.44 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-1-(2-methoxyethyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is sourced from PubChem (CID 41025042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).