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

C18H17FN2O2S2 — CID 7119573

IUPAC(3aS,6aS)-3-(4-fluorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
SMILESCc1ccc(N2C(=S)N(c3ccc(F)cc3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1
InChIInChI=1S/C18H17FN2O2S2/c1-12-2-6-14(7-3-12)20-16-10-25(22,23)11-17(16)21(18(20)24)15-8-4-13(19)5-9-15/h2-9,16-17H,10-11H2,1H3/t16-,17-/m1/s1
InChIKeyHVCDMSFKDOPKMG-IAGOWNOFSA-N
MW376.48 g/mol
LogP2.91
Rot. Bonds2

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

(3aS,6aS)-3-(4-fluorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione (PubChem CID 7119573) has the molecular formula C18H17FN2O2S2 and a molecular weight of 376.48 g/mol. Its IUPAC name is (3aS,6aS)-3-(4-fluorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.

Molecular Properties

Compound Name(3aS,6aS)-3-(4-fluorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
PubChem CID7119573
Molecular FormulaC18H17FN2O2S2
Molecular Weight376.48 g/mol
Exact Mass376.07
IUPAC Name(3aS,6aS)-3-(4-fluorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
SMILESCc1ccc(N2C(=S)N(c3ccc(F)cc3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1
InChIInChI=1S/C18H17FN2O2S2/c1-12-2-6-14(7-3-12)20-16-10-25(22,23)11-17(16)21(18(20)24)15-8-4-13(19)5-9-15/h2-9,16-17H,10-11H2,1H3/t16-,17-/m1/s1
InChIKeyHVCDMSFKDOPKMG-IAGOWNOFSA-N
XLogP2.91
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aR)-3-(4-fluorophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 6979920
(3aR,6aR)-3-(4-chlorophenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 8014573
(3aS,6aR)-1-(4-methylphenyl)-3-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 42589416
(3aR,6aS)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 6554508
1-ethyl-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 4159775
(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,6aR)-3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223290
(3aR,6aR)-1-(4-fluorophenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223307
(3aR,6aR)-3-(4-chlorophenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1250976
3-(4-bromophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 2945564
(3aS,6aS)-1-[(2,5-dimethylphenyl)methyl]-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 92707423
(3aR,6aS)-3-(4-ethylphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223366

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3-(4-fluorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The IUPAC name of (3aS,6aS)-3-(4-fluorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione (CID 7119573) is (3aS,6aS)-3-(4-fluorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.
What is the SMILES notation for (3aS,6aS)-3-(4-fluorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The canonical SMILES for (3aS,6aS)-3-(4-fluorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is Cc1ccc(N2C(=S)N(c3ccc(F)cc3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1.
What is the InChIKey of (3aS,6aS)-3-(4-fluorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The InChIKey is HVCDMSFKDOPKMG-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H17FN2O2S2/c1-12-2-6-14(7-3-12)20-16-10-25(22,23)11-17(16)21(18(20)24)15-8-4-13(19)5-9-15/h2-9,16-17H,10-11H2,1H3/t16-,17-/m1/s1.
What are the key properties of (3aS,6aS)-3-(4-fluorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
(3aS,6aS)-3-(4-fluorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione has a molecular weight of 376.48 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3-(4-fluorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is sourced from PubChem (CID 7119573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).