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

C14H16BrFN2O3S2 — CID 41026628

IUPAC(3aS,6aS)-3-(4-bromo-2-fluorophenyl)-1-(2-methoxyethyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
SMILESCOCCN1C(=S)N(c2ccc(Br)cc2F)[C@@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C14H16BrFN2O3S2/c1-21-5-4-17-12-7-23(19,20)8-13(12)18(14(17)22)11-3-2-9(15)6-10(11)16/h2-3,6,12-13H,4-5,7-8H2,1H3/t12-,13-/m1/s1
InChIKeyGUTPSZXGSOOUBX-CHWSQXEVSA-N
MW423.33 g/mol
LogP1.81
Rot. Bonds4

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

(3aS,6aS)-3-(4-bromo-2-fluorophenyl)-1-(2-methoxyethyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione (PubChem CID 41026628) has the molecular formula C14H16BrFN2O3S2 and a molecular weight of 423.33 g/mol. Its IUPAC name is (3aS,6aS)-3-(4-bromo-2-fluorophenyl)-1-(2-methoxyethyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.

Molecular Properties

Compound Name(3aS,6aS)-3-(4-bromo-2-fluorophenyl)-1-(2-methoxyethyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
PubChem CID41026628
Molecular FormulaC14H16BrFN2O3S2
Molecular Weight423.33 g/mol
Exact Mass421.98
IUPAC Name(3aS,6aS)-3-(4-bromo-2-fluorophenyl)-1-(2-methoxyethyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
SMILESCOCCN1C(=S)N(c2ccc(Br)cc2F)[C@@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C14H16BrFN2O3S2/c1-21-5-4-17-12-7-23(19,20)8-13(12)18(14(17)22)11-3-2-9(15)6-10(11)16/h2-3,6,12-13H,4-5,7-8H2,1H3/t12-,13-/m1/s1
InChIKeyGUTPSZXGSOOUBX-CHWSQXEVSA-N
XLogP1.81
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 51.81
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

(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
N-[3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methoxyacetamide
CID 4902241
3-(4-bromo-2-fluorophenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839212
(3aS,6aR)-3-(4-bromophenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 1236564
(3aR,6aR)-1-ethyl-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 41064708
(3aS,6aR)-2-benzylsulfanyl-3-(4-bromo-2-fluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883881
1-ethyl-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 4159775
(3aR,6aS)-3-(4-bromo-2-fluorophenyl)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884382
3-(4-bromo-2-fluorophenyl)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839602
2-[2-[[(3aR,6aS)-3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid
CID 39879507
(3aR,6aS)-3-(4-bromo-2-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884322
3-(4-bromo-2-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839636

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3-(4-bromo-2-fluorophenyl)-1-(2-methoxyethyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The IUPAC name of (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) is (3aS,6aS)-3-(4-bromo-2-fluorophenyl)-1-(2-methoxyethyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.
What is the SMILES notation for (3aS,6aS)-3-(4-bromo-2-fluorophenyl)-1-(2-methoxyethyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The canonical SMILES for (3aS,6aS)-3-(4-bromo-2-fluorophenyl)-1-(2-methoxyethyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is COCCN1C(=S)N(c2ccc(Br)cc2F)[C@@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (3aS,6aS)-3-(4-bromo-2-fluorophenyl)-1-(2-methoxyethyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The InChIKey is GUTPSZXGSOOUBX-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H16BrFN2O3S2/c1-21-5-4-17-12-7-23(19,20)8-13(12)18(14(17)22)11-3-2-9(15)6-10(11)16/h2-3,6,12-13H,4-5,7-8H2,1H3/t12-,13-/m1/s1.
What are the key properties of (3aS,6aS)-3-(4-bromo-2-fluorophenyl)-1-(2-methoxyethyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
(3aS,6aS)-3-(4-bromo-2-fluorophenyl)-1-(2-methoxyethyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione has a molecular weight of 423.33 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3-(4-bromo-2-fluorophenyl)-1-(2-methoxyethyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is sourced from PubChem (CID 41026628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).