5,5-dioxo-1-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione

C18H15F3N2O2S2 — CID 2941826

IUPAC5,5-dioxo-1-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
SMILESO=S1(=O)CC2C(C1)N(c1cccc(C(F)(F)F)c1)C(=S)N2c1ccccc1
InChIInChI=1S/C18H15F3N2O2S2/c19-18(20,21)12-5-4-8-14(9-12)23-16-11-27(24,25)10-15(16)22(17(23)26)13-6-2-1-3-7-13/h1-9,15-16H,10-11H2
InChIKeyNXWDVNVQVUEOOZ-UHFFFAOYSA-N
MW412.46 g/mol
LogP3.48
Rot. Bonds2

About 5,5-dioxo-1-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione

5,5-dioxo-1-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione (PubChem CID 2941826) has the molecular formula C18H15F3N2O2S2 and a molecular weight of 412.46 g/mol. Its IUPAC name is 5,5-dioxo-1-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.

Molecular Properties

Compound Name5,5-dioxo-1-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
PubChem CID2941826
Molecular FormulaC18H15F3N2O2S2
Molecular Weight412.46 g/mol
Exact Mass412.05
IUPAC Name5,5-dioxo-1-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
SMILESO=S1(=O)CC2C(C1)N(c1cccc(C(F)(F)F)c1)C(=S)N2c1ccccc1
InChIInChI=1S/C18H15F3N2O2S2/c19-18(20,21)12-5-4-8-14(9-12)23-16-11-27(24,25)10-15(16)22(17(23)26)13-6-2-1-3-7-13/h1-9,15-16H,10-11H2
InChIKeyNXWDVNVQVUEOOZ-UHFFFAOYSA-N
XLogP3.48
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.48
H-Bond Donors ≤ 50
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 5,5-dioxo-1-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The IUPAC name of 5,5-dioxo-1-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione (CID 2941826) is 5,5-dioxo-1-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.
What is the SMILES notation for 5,5-dioxo-1-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The canonical SMILES for 5,5-dioxo-1-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is O=S1(=O)CC2C(C1)N(c1cccc(C(F)(F)F)c1)C(=S)N2c1ccccc1.
What is the InChIKey of 5,5-dioxo-1-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The InChIKey is NXWDVNVQVUEOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O2S2/c19-18(20,21)12-5-4-8-14(9-12)23-16-11-27(24,25)10-15(16)22(17(23)26)13-6-2-1-3-7-13/h1-9,15-16H,10-11H2.
What are the key properties of 5,5-dioxo-1-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
5,5-dioxo-1-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione has a molecular weight of 412.46 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioxo-1-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is sourced from PubChem (CID 2941826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).