1-[(2S)-4-hydroxybutan-2-yl]-3-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]urea

C14H19F3N2O2S — CID 95774168

IUPAC1-[(2S)-4-hydroxybutan-2-yl]-3-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]urea
SMILESCc1ccc(SCC(F)(F)F)c(NC(=O)N[C@@H](C)CCO)c1
InChIInChI=1S/C14H19F3N2O2S/c1-9-3-4-12(22-8-14(15,16)17)11(7-9)19-13(21)18-10(2)5-6-20/h3-4,7,10,20H,5-6,8H2,1-2H3,(H2,18,19,21)/t10-/m0/s1
InChIKeyOUDLASLWAPWXCN-JTQLQIEISA-N
MW336.38 g/mol
LogP3.54
Rot. Bonds6

About 1-[(2S)-4-hydroxybutan-2-yl]-3-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]urea

1-[(2S)-4-hydroxybutan-2-yl]-3-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]urea (PubChem CID 95774168) has the molecular formula C14H19F3N2O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is 1-[(2S)-4-hydroxybutan-2-yl]-3-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-[(2S)-4-hydroxybutan-2-yl]-3-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]urea
PubChem CID95774168
Molecular FormulaC14H19F3N2O2S
Molecular Weight336.38 g/mol
Exact Mass336.11
IUPAC Name1-[(2S)-4-hydroxybutan-2-yl]-3-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]urea
SMILESCc1ccc(SCC(F)(F)F)c(NC(=O)N[C@@H](C)CCO)c1
InChIInChI=1S/C14H19F3N2O2S/c1-9-3-4-12(22-8-14(15,16)17)11(7-9)19-13(21)18-10(2)5-6-20/h3-4,7,10,20H,5-6,8H2,1-2H3,(H2,18,19,21)/t10-/m0/s1
InChIKeyOUDLASLWAPWXCN-JTQLQIEISA-N
XLogP3.54
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-4-hydroxybutan-2-yl]-3-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]urea with MolForge

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Related Compounds

4-methyl-4-[[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]pentanoic acid
CID 122085105
4-amino-3-methoxy-N-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide
CID 120592826
2-(aminomethyl)-N-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-thiazole-4-carboxamide
CID 119795174
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
CID 119795170
1-[5-chloro-2-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(3-hydroxypropyl)urea
CID 111453698
1-(2,4-difluorophenyl)-3-(4-hydroxybutan-2-yl)urea
CID 78998254
1-(2,4-dimethylphenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110890301
3-[(2-fluoro-5-methylphenyl)carbamoylamino]butanoic acid
CID 61194813
2,4-dimethyl-1-(2,2,2-trifluoroethylsulfanyl)benzene
CID 141285232
1-(2-bromo-4-methylphenyl)-3-[(2S)-pentan-2-yl]urea
CID 51928198
1-(4-tert-butylsulfanylphenyl)-3-[(2R)-4-hydroxybutan-2-yl]urea
CID 95774131
2-methyl-N-[2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]ethyl]propanamide
CID 47033314

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-hydroxybutan-2-yl]-3-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]urea?
The IUPAC name of 1-[(2S)-4-hydroxybutan-2-yl]-3-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]urea (CID 95774168) is 1-[(2S)-4-hydroxybutan-2-yl]-3-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-[(2S)-4-hydroxybutan-2-yl]-3-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-[(2S)-4-hydroxybutan-2-yl]-3-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]urea is Cc1ccc(SCC(F)(F)F)c(NC(=O)N[C@@H](C)CCO)c1.
What is the InChIKey of 1-[(2S)-4-hydroxybutan-2-yl]-3-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]urea?
The InChIKey is OUDLASLWAPWXCN-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19F3N2O2S/c1-9-3-4-12(22-8-14(15,16)17)11(7-9)19-13(21)18-10(2)5-6-20/h3-4,7,10,20H,5-6,8H2,1-2H3,(H2,18,19,21)/t10-/m0/s1.
What are the key properties of 1-[(2S)-4-hydroxybutan-2-yl]-3-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]urea?
1-[(2S)-4-hydroxybutan-2-yl]-3-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]urea has a molecular weight of 336.38 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-hydroxybutan-2-yl]-3-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]urea is sourced from PubChem (CID 95774168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).