3-(4-fluorophenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione

C14H15FN2O2S2 — CID 2972168

IUPAC3-(4-fluorophenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
SMILESC=CCN1C(=S)N(c2ccc(F)cc2)C2CS(=O)(=O)CC21
InChIInChI=1S/C14H15FN2O2S2/c1-2-7-16-12-8-21(18,19)9-13(12)17(14(16)20)11-5-3-10(15)4-6-11/h2-6,12-13H,1,7-9H2
InChIKeyRKLMPWGQJFBBBL-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.58
Rot. Bonds3

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

3-(4-fluorophenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione (PubChem CID 2972168) has the molecular formula C14H15FN2O2S2 and a molecular weight of 326.42 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
PubChem CID2972168
Molecular FormulaC14H15FN2O2S2
Molecular Weight326.42 g/mol
Exact Mass326.06
IUPAC Name3-(4-fluorophenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
SMILESC=CCN1C(=S)N(c2ccc(F)cc2)C2CS(=O)(=O)CC21
InChIInChI=1S/C14H15FN2O2S2/c1-2-7-16-12-8-21(18,19)9-13(12)17(14(16)20)11-5-3-10(15)4-6-11/h2-6,12-13H,1,7-9H2
InChIKeyRKLMPWGQJFBBBL-UHFFFAOYSA-N
XLogP1.58
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.58
H-Bond Donors ≤ 50
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 3-(4-fluorophenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The IUPAC name of 3-(4-fluorophenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione (CID 2972168) is 3-(4-fluorophenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.
What is the SMILES notation for 3-(4-fluorophenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The canonical SMILES for 3-(4-fluorophenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is C=CCN1C(=S)N(c2ccc(F)cc2)C2CS(=O)(=O)CC21.
What is the InChIKey of 3-(4-fluorophenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The InChIKey is RKLMPWGQJFBBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2S2/c1-2-7-16-12-8-21(18,19)9-13(12)17(14(16)20)11-5-3-10(15)4-6-11/h2-6,12-13H,1,7-9H2.
What are the key properties of 3-(4-fluorophenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
3-(4-fluorophenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione has a molecular weight of 326.42 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is sourced from PubChem (CID 2972168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).