1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]urea

C12H14F4N2O4S — CID 3069553

IUPAC1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(Nc1ccc(F)c(SC(F)(F)F)c1)NC(CO)(CO)CO
InChIInChI=1S/C12H14F4N2O4S/c13-8-2-1-7(3-9(8)23-12(14,15)16)17-10(22)18-11(4-19,5-20)6-21/h1-3,19-21H,4-6H2,(H2,17,18,22)
InChIKeyMWJITOHLJQTIDT-UHFFFAOYSA-N
MW358.31 g/mol
LogP1.27
Rot. Bonds6

About 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]urea

1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 3069553) has the molecular formula C12H14F4N2O4S and a molecular weight of 358.31 g/mol. Its IUPAC name is 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID3069553
Molecular FormulaC12H14F4N2O4S
Molecular Weight358.31 g/mol
Exact Mass358.06
IUPAC Name1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(Nc1ccc(F)c(SC(F)(F)F)c1)NC(CO)(CO)CO
InChIInChI=1S/C12H14F4N2O4S/c13-8-2-1-7(3-9(8)23-12(14,15)16)17-10(22)18-11(4-19,5-20)6-21/h1-3,19-21H,4-6H2,(H2,17,18,22)
InChIKeyMWJITOHLJQTIDT-UHFFFAOYSA-N
XLogP1.27
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 51.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 107847635
1-(3,4-difluorophenyl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]urea
CID 71672999
1-(5-chloro-2-fluorophenyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea
CID 111925894
1-tert-butyl-3-(3,4-difluorophenyl)urea
CID 78786872
N-(4-fluoro-3-methylsulfanylphenyl)acetamide
CID 91881077
1-(3,4-difluorophenyl)-3-(3,3-dimethylbutan-2-yl)urea
CID 3763326
1-[4-(trifluoromethylsulfanyl)phenyl]-3-(3,4,5-trifluorophenyl)urea
CID 71568663
2,3-dimethyl-N-[4-nitro-3-(trifluoromethylsulfanyl)phenyl]pentanamide
CID 21312324
2-[(4-fluoro-3-methylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 79801294
1-[5-chloro-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 166747604
2-[(3,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791504
1-(3,4-difluorophenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea
CID 111442910

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]urea (CID 3069553) is 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]urea is O=C(Nc1ccc(F)c(SC(F)(F)F)c1)NC(CO)(CO)CO.
What is the InChIKey of 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is MWJITOHLJQTIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F4N2O4S/c13-8-2-1-7(3-9(8)23-12(14,15)16)17-10(22)18-11(4-19,5-20)6-21/h1-3,19-21H,4-6H2,(H2,17,18,22).
What are the key properties of 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]urea?
1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 358.31 g/mol, XLogP of 1.27, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 3069553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).