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

C5H8N2O2S2 — CID 7138807

IUPAC(3aS,6aS)-5,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole-2-thione
SMILESO=S1(=O)C[C@H]2NC(=S)N[C@@H]2C1
InChIInChI=1S/C5H8N2O2S2/c8-11(9)1-3-4(2-11)7-5(10)6-3/h3-4H,1-2H2,(H2,6,7,10)/t3-,4-/m1/s1
InChIKeyLQNVRYFQXKXDTR-QWWZWVQMSA-N
MW192.26 g/mol
LogP-1.37
Rot. Bonds

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

(3aS,6aS)-5,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole-2-thione (PubChem CID 7138807) has the molecular formula C5H8N2O2S2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (3aS,6aS)-5,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole-2-thione.

Molecular Properties

Compound Name(3aS,6aS)-5,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole-2-thione
PubChem CID7138807
Molecular FormulaC5H8N2O2S2
Molecular Weight192.26 g/mol
Exact Mass192.00
IUPAC Name(3aS,6aS)-5,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole-2-thione
SMILESO=S1(=O)C[C@H]2NC(=S)N[C@@H]2C1
InChIInChI=1S/C5H8N2O2S2/c8-11(9)1-3-4(2-11)7-5(10)6-3/h3-4H,1-2H2,(H2,6,7,10)/t3-,4-/m1/s1
InChIKeyLQNVRYFQXKXDTR-QWWZWVQMSA-N
XLogP-1.37
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 5-1.37
H-Bond Donors ≤ 52
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,6aS)-5,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole-2-thione?
The IUPAC name of (3aS,6aS)-5,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole-2-thione (CID 7138807) is (3aS,6aS)-5,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole-2-thione.
What is the SMILES notation for (3aS,6aS)-5,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole-2-thione?
The canonical SMILES for (3aS,6aS)-5,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole-2-thione is O=S1(=O)C[C@H]2NC(=S)N[C@@H]2C1.
What is the InChIKey of (3aS,6aS)-5,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole-2-thione?
The InChIKey is LQNVRYFQXKXDTR-QWWZWVQMSA-N. The full InChI is InChI=1S/C5H8N2O2S2/c8-11(9)1-3-4(2-11)7-5(10)6-3/h3-4H,1-2H2,(H2,6,7,10)/t3-,4-/m1/s1.
What are the key properties of (3aS,6aS)-5,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole-2-thione?
(3aS,6aS)-5,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole-2-thione has a molecular weight of 192.26 g/mol, XLogP of -1.37, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole-2-thione is sourced from PubChem (CID 7138807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).