5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione

C8H12N2O2S2 — CID 3785275

IUPAC5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
SMILESC=CCN1C(=S)NC2CS(=O)(=O)CC21
InChIInChI=1S/C8H12N2O2S2/c1-2-3-10-7-5-14(11,12)4-6(7)9-8(10)13/h2,6-7H,1,3-5H2,(H,9,13)
InChIKeyIFBZULMCGJIHQY-UHFFFAOYSA-N
MW232.33 g/mol
LogP-0.47
Rot. Bonds2

About 5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione

5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione (PubChem CID 3785275) has the molecular formula C8H12N2O2S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is 5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione.

Molecular Properties

Compound Name5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
PubChem CID3785275
Molecular FormulaC8H12N2O2S2
Molecular Weight232.33 g/mol
Exact Mass232.03
IUPAC Name5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
SMILESC=CCN1C(=S)NC2CS(=O)(=O)CC21
InChIInChI=1S/C8H12N2O2S2/c1-2-3-10-7-5-14(11,12)4-6(7)9-8(10)13/h2,6-7H,1,3-5H2,(H,9,13)
InChIKeyIFBZULMCGJIHQY-UHFFFAOYSA-N
XLogP-0.47
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
The IUPAC name of 5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione (CID 3785275) is 5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione.
What is the SMILES notation for 5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
The canonical SMILES for 5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione is C=CCN1C(=S)NC2CS(=O)(=O)CC21.
What is the InChIKey of 5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
The InChIKey is IFBZULMCGJIHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S2/c1-2-3-10-7-5-14(11,12)4-6(7)9-8(10)13/h2,6-7H,1,3-5H2,(H,9,13).
What are the key properties of 5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione has a molecular weight of 232.33 g/mol, XLogP of -0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione is sourced from PubChem (CID 3785275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).