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

C11H12N2O2S2 — CID 8022704

IUPAC(3aR,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]2NC(=S)N(c3ccccc3)[C@H]2C1
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-ZJUUUORDSA-N
MW268.36 g/mol
LogP0.55
Rot. Bonds1

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

(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione (PubChem CID 8022704) has the molecular formula C11H12N2O2S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is (3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione.

Molecular Properties

Compound Name(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
PubChem CID8022704
Molecular FormulaC11H12N2O2S2
Molecular Weight268.36 g/mol
Exact Mass268.03
IUPAC Name(3aR,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]2NC(=S)N(c3ccccc3)[C@H]2C1
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-ZJUUUORDSA-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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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
The IUPAC name of (3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione (CID 8022704) is (3aR,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 (3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
The canonical SMILES for (3aR,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]2NC(=S)N(c3ccccc3)[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
The InChIKey is CAISABGCGKHULF-ZJUUUORDSA-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 (3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
(3aR,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 (3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione is sourced from PubChem (CID 8022704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).