4,4-dimethyl-2-sulfanylidene-N-[3-(trifluoromethylsulfanyl)phenyl]imidazolidine-1-carboxamide

C13H14F3N3OS2 — CID 134123902

IUPAC4,4-dimethyl-2-sulfanylidene-N-[3-(trifluoromethylsulfanyl)phenyl]imidazolidine-1-carboxamide
SMILESCC1(C)CN(C(=O)Nc2cccc(SC(F)(F)F)c2)C(=S)N1
InChIInChI=1S/C13H14F3N3OS2/c1-12(2)7-19(11(21)18-12)10(20)17-8-4-3-5-9(6-8)22-13(14,15)16/h3-6H,7H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyIUHBZOWTBWSUCG-UHFFFAOYSA-N
MW349.40 g/mol
LogP3.80
Rot. Bonds2

About 4,4-dimethyl-2-sulfanylidene-N-[3-(trifluoromethylsulfanyl)phenyl]imidazolidine-1-carboxamide

4,4-dimethyl-2-sulfanylidene-N-[3-(trifluoromethylsulfanyl)phenyl]imidazolidine-1-carboxamide (PubChem CID 134123902) has the molecular formula C13H14F3N3OS2 and a molecular weight of 349.40 g/mol. Its IUPAC name is 4,4-dimethyl-2-sulfanylidene-N-[3-(trifluoromethylsulfanyl)phenyl]imidazolidine-1-carboxamide.

Molecular Properties

Compound Name4,4-dimethyl-2-sulfanylidene-N-[3-(trifluoromethylsulfanyl)phenyl]imidazolidine-1-carboxamide
PubChem CID134123902
Molecular FormulaC13H14F3N3OS2
Molecular Weight349.40 g/mol
Exact Mass349.05
IUPAC Name4,4-dimethyl-2-sulfanylidene-N-[3-(trifluoromethylsulfanyl)phenyl]imidazolidine-1-carboxamide
SMILESCC1(C)CN(C(=O)Nc2cccc(SC(F)(F)F)c2)C(=S)N1
InChIInChI=1S/C13H14F3N3OS2/c1-12(2)7-19(11(21)18-12)10(20)17-8-4-3-5-9(6-8)22-13(14,15)16/h3-6H,7H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyIUHBZOWTBWSUCG-UHFFFAOYSA-N
XLogP3.80
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 53.80
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 4,4-dimethyl-2-sulfanylidene-N-[3-(trifluoromethylsulfanyl)phenyl]imidazolidine-1-carboxamide?
The IUPAC name of 4,4-dimethyl-2-sulfanylidene-N-[3-(trifluoromethylsulfanyl)phenyl]imidazolidine-1-carboxamide (CID 134123902) is 4,4-dimethyl-2-sulfanylidene-N-[3-(trifluoromethylsulfanyl)phenyl]imidazolidine-1-carboxamide.
What is the SMILES notation for 4,4-dimethyl-2-sulfanylidene-N-[3-(trifluoromethylsulfanyl)phenyl]imidazolidine-1-carboxamide?
The canonical SMILES for 4,4-dimethyl-2-sulfanylidene-N-[3-(trifluoromethylsulfanyl)phenyl]imidazolidine-1-carboxamide is CC1(C)CN(C(=O)Nc2cccc(SC(F)(F)F)c2)C(=S)N1.
What is the InChIKey of 4,4-dimethyl-2-sulfanylidene-N-[3-(trifluoromethylsulfanyl)phenyl]imidazolidine-1-carboxamide?
The InChIKey is IUHBZOWTBWSUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3OS2/c1-12(2)7-19(11(21)18-12)10(20)17-8-4-3-5-9(6-8)22-13(14,15)16/h3-6H,7H2,1-2H3,(H,17,20)(H,18,21).
What are the key properties of 4,4-dimethyl-2-sulfanylidene-N-[3-(trifluoromethylsulfanyl)phenyl]imidazolidine-1-carboxamide?
4,4-dimethyl-2-sulfanylidene-N-[3-(trifluoromethylsulfanyl)phenyl]imidazolidine-1-carboxamide has a molecular weight of 349.40 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-sulfanylidene-N-[3-(trifluoromethylsulfanyl)phenyl]imidazolidine-1-carboxamide is sourced from PubChem (CID 134123902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).