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

C11H12N2O2S2 — CID 8022703

IUPAC(3aS,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
SMILESO=S1(=O)C[C@@H]2[C@@H](C1)NC(=S)N2c1ccccc1
InChIInChI=1S/C11H12N2O2S2/c14-17(15)6-9-10(7-17)13(11(16)12-9)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,12,16)/t9-,10-/m1/s1
InChIKeyCAISABGCGKHULF-NXEZZACHSA-N
MW268.36 g/mol
LogP0.55
Rot. Bonds1

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

(3aS,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione (PubChem CID 8022703) has the molecular formula C11H12N2O2S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is (3aS,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione.

Molecular Properties

Compound Name(3aS,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
PubChem CID8022703
Molecular FormulaC11H12N2O2S2
Molecular Weight268.36 g/mol
Exact Mass268.03
IUPAC Name(3aS,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
SMILESO=S1(=O)C[C@@H]2[C@@H](C1)NC(=S)N2c1ccccc1
InChIInChI=1S/C11H12N2O2S2/c14-17(15)6-9-10(7-17)13(11(16)12-9)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,12,16)/t9-,10-/m1/s1
InChIKeyCAISABGCGKHULF-NXEZZACHSA-N
XLogP0.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 50.55
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,6aR)-3-(3-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 99977377
(3aR,6aS)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 8022688
(3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 41024921
(3aS,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione
CID 39358818
(3aR,6aR)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 8022702
5,5-dioxo-3-(4-phenylphenyl)-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
CID 43827918
(3aS,6aR)-3-(4-fluorophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 6979920
3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 43841784
(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
3-(4-bromophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 2945564
3-(2-hydroxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
CID 102566774
(3aS,6aR)-3-(2-hydroxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
CID 99977452

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
The IUPAC name of (3aS,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione (CID 8022703) is (3aS,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione.
What is the SMILES notation for (3aS,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
The canonical SMILES for (3aS,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione is O=S1(=O)C[C@@H]2[C@@H](C1)NC(=S)N2c1ccccc1.
What is the InChIKey of (3aS,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
The InChIKey is CAISABGCGKHULF-NXEZZACHSA-N. The full InChI is InChI=1S/C11H12N2O2S2/c14-17(15)6-9-10(7-17)13(11(16)12-9)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,12,16)/t9-,10-/m1/s1.
What are the key properties of (3aS,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
(3aS,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione has a molecular weight of 268.36 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione is sourced from PubChem (CID 8022703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).