1-(dimethyl-λ4-sulfanylidene)-3-(2,2,2-trifluoroethyl)urea

C5H9F3N2OS — CID 169211276

IUPAC1-(dimethyl-λ4-sulfanylidene)-3-(2,2,2-trifluoroethyl)urea
SMILESCS(C)=NC(=O)NCC(F)(F)F
InChIInChI=1S/C5H9F3N2OS/c1-12(2)10-4(11)9-3-5(6,7)8/h3H2,1-2H3,(H,9,11)
InChIKeyJWTFYOLCMOWOEA-UHFFFAOYSA-N
MW202.20 g/mol
LogP1.32
Rot. Bonds1

About 1-(dimethyl-λ4-sulfanylidene)-3-(2,2,2-trifluoroethyl)urea

1-(dimethyl-λ4-sulfanylidene)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 169211276) has the molecular formula C5H9F3N2OS and a molecular weight of 202.20 g/mol. Its IUPAC name is 1-(dimethyl-λ4-sulfanylidene)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(dimethyl-λ4-sulfanylidene)-3-(2,2,2-trifluoroethyl)urea
PubChem CID169211276
Molecular FormulaC5H9F3N2OS
Molecular Weight202.20 g/mol
Exact Mass202.04
IUPAC Name1-(dimethyl-λ4-sulfanylidene)-3-(2,2,2-trifluoroethyl)urea
SMILESCS(C)=NC(=O)NCC(F)(F)F
InChIInChI=1S/C5H9F3N2OS/c1-12(2)10-4(11)9-3-5(6,7)8/h3H2,1-2H3,(H,9,11)
InChIKeyJWTFYOLCMOWOEA-UHFFFAOYSA-N
XLogP1.32
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.20
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(dimethyl-λ4-sulfanylidene)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(dimethyl-λ4-sulfanylidene)-3-(2,2,2-trifluoroethyl)urea (CID 169211276) is 1-(dimethyl-λ4-sulfanylidene)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(dimethyl-λ4-sulfanylidene)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(dimethyl-λ4-sulfanylidene)-3-(2,2,2-trifluoroethyl)urea is CS(C)=NC(=O)NCC(F)(F)F.
What is the InChIKey of 1-(dimethyl-λ4-sulfanylidene)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is JWTFYOLCMOWOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3N2OS/c1-12(2)10-4(11)9-3-5(6,7)8/h3H2,1-2H3,(H,9,11).
What are the key properties of 1-(dimethyl-λ4-sulfanylidene)-3-(2,2,2-trifluoroethyl)urea?
1-(dimethyl-λ4-sulfanylidene)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 202.20 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethyl-λ4-sulfanylidene)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 169211276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).