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

C11H10BrFN2O2S2 — CID 8022763

IUPAC(3aS,6aR)-3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
SMILESO=S1(=O)C[C@@H]2NC(=S)N(c3ccc(Br)cc3F)[C@@H]2C1
InChIInChI=1S/C11H10BrFN2O2S2/c12-6-1-2-9(7(13)3-6)15-10-5-19(16,17)4-8(10)14-11(15)18/h1-3,8,10H,4-5H2,(H,14,18)/t8-,10+/m0/s1
InChIKeyIRKGYSQUAMSPPE-WCBMZHEXSA-N
MW365.25 g/mol
LogP1.45
Rot. Bonds1

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

(3aS,6aR)-3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione (PubChem CID 8022763) has the molecular formula C11H10BrFN2O2S2 and a molecular weight of 365.25 g/mol. Its IUPAC name is (3aS,6aR)-3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione.

Molecular Properties

Compound Name(3aS,6aR)-3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
PubChem CID8022763
Molecular FormulaC11H10BrFN2O2S2
Molecular Weight365.25 g/mol
Exact Mass363.94
IUPAC Name(3aS,6aR)-3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
SMILESO=S1(=O)C[C@@H]2NC(=S)N(c3ccc(Br)cc3F)[C@@H]2C1
InChIInChI=1S/C11H10BrFN2O2S2/c12-6-1-2-9(7(13)3-6)15-10-5-19(16,17)4-8(10)14-11(15)18/h1-3,8,10H,4-5H2,(H,14,18)/t8-,10+/m0/s1
InChIKeyIRKGYSQUAMSPPE-WCBMZHEXSA-N
XLogP1.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
The IUPAC name of (3aS,6aR)-3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione (CID 8022763) is (3aS,6aR)-3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione.
What is the SMILES notation for (3aS,6aR)-3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
The canonical SMILES for (3aS,6aR)-3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione is O=S1(=O)C[C@@H]2NC(=S)N(c3ccc(Br)cc3F)[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
The InChIKey is IRKGYSQUAMSPPE-WCBMZHEXSA-N. The full InChI is InChI=1S/C11H10BrFN2O2S2/c12-6-1-2-9(7(13)3-6)15-10-5-19(16,17)4-8(10)14-11(15)18/h1-3,8,10H,4-5H2,(H,14,18)/t8-,10+/m0/s1.
What are the key properties of (3aS,6aR)-3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
(3aS,6aR)-3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione has a molecular weight of 365.25 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione is sourced from PubChem (CID 8022763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).