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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Related Compounds

4,4-dimethyl-N-(3-methylphenyl)-2-sulfanylideneimidazolidine-1-carboxamide
CID 134123835
N-(4-ethylphenyl)-4,4-dimethyl-2-sulfanylideneimidazolidine-1-carboxamide
CID 134118818
N-(2,5-difluorophenyl)-4,4-dimethyl-2-sulfanylideneimidazolidine-1-carboxamide
CID 134094311
3-amino-N-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidine-1-carboxamide;hydrochloride
CID 154903217
4-(2,4-dimethoxyphenyl)-N-[3-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 3770339
butyl 4-[(4,4-dimethyl-2-sulfanylideneimidazolidine-1-carbonyl)amino]benzoate
CID 134094315
2-cyano-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide
CID 168524340
1-[(4-methylsulfanylphenyl)methyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 3451199
1-(2,2-dimethoxyethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 3471027
4-methyl-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 63123386
1-[(1S)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 97446198
ethyl 4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoate
CID 3799100

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).