1-(2-methylsulfinylethyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea

C13H17F3N2O3S — CID 71992089

IUPAC1-(2-methylsulfinylethyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea
SMILESCc1cc(NC(=O)NCCS(C)=O)ccc1OCC(F)(F)F
InChIInChI=1S/C13H17F3N2O3S/c1-9-7-10(18-12(19)17-5-6-22(2)20)3-4-11(9)21-8-13(14,15)16/h3-4,7H,5-6,8H2,1-2H3,(H2,17,18,19)
InChIKeyCVJZLTNQQKXFIA-UHFFFAOYSA-N
MW338.35 g/mol
LogP2.44
Rot. Bonds6

About 1-(2-methylsulfinylethyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea

1-(2-methylsulfinylethyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea (PubChem CID 71992089) has the molecular formula C13H17F3N2O3S and a molecular weight of 338.35 g/mol. Its IUPAC name is 1-(2-methylsulfinylethyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(2-methylsulfinylethyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea
PubChem CID71992089
Molecular FormulaC13H17F3N2O3S
Molecular Weight338.35 g/mol
Exact Mass338.09
IUPAC Name1-(2-methylsulfinylethyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea
SMILESCc1cc(NC(=O)NCCS(C)=O)ccc1OCC(F)(F)F
InChIInChI=1S/C13H17F3N2O3S/c1-9-7-10(18-12(19)17-5-6-22(2)20)3-4-11(9)21-8-13(14,15)16/h3-4,7H,5-6,8H2,1-2H3,(H2,17,18,19)
InChIKeyCVJZLTNQQKXFIA-UHFFFAOYSA-N
XLogP2.44
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(2-methylsulfinylethyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea with MolForge

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Related Compounds

1-(3-hydroxypropyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea
CID 111437785
1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea
CID 95774170
2-hydroxy-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-2-phenylacetamide
CID 111539253
4-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]butanoic acid
CID 122075598
2-(1-hydroxycyclopentyl)-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 111539254
1-amino-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]cyclohexane-1-carboxamide
CID 119329926
3-methyl-2-[3-methyl-4-(2,2,2-trifluoroethoxy)anilino]butanoic acid
CID 149436683
1-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(3R)-6-oxopiperidin-3-yl]urea
CID 95774172
1-[(2,4-dimethylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea
CID 108870709
5-(methylamino)-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]pyrazine-2-carboxamide
CID 136554877
3-amino-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]cyclopentane-1-carboxamide
CID 119794829
1-(2-hydroxyethyl)-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 47237417

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfinylethyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea?
The IUPAC name of 1-(2-methylsulfinylethyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea (CID 71992089) is 1-(2-methylsulfinylethyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea.
What is the SMILES notation for 1-(2-methylsulfinylethyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea?
The canonical SMILES for 1-(2-methylsulfinylethyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea is Cc1cc(NC(=O)NCCS(C)=O)ccc1OCC(F)(F)F.
What is the InChIKey of 1-(2-methylsulfinylethyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea?
The InChIKey is CVJZLTNQQKXFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3S/c1-9-7-10(18-12(19)17-5-6-22(2)20)3-4-11(9)21-8-13(14,15)16/h3-4,7H,5-6,8H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(2-methylsulfinylethyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea?
1-(2-methylsulfinylethyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea has a molecular weight of 338.35 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfinylethyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea is sourced from PubChem (CID 71992089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).