1-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-3-(4-hydroxy-2-methylbutyl)urea

C14H19F3N2O2S — CID 111474919

IUPAC1-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-3-(4-hydroxy-2-methylbutyl)urea
SMILESCC(CCO)CNC(=O)Nc1cc(F)ccc1SCC(F)F
InChIInChI=1S/C14H19F3N2O2S/c1-9(4-5-20)7-18-14(21)19-11-6-10(15)2-3-12(11)22-8-13(16)17/h2-3,6,9,13,20H,4-5,7-8H2,1H3,(H2,18,19,21)
InChIKeyXAZWZTFWIBXYHZ-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.32
Rot. Bonds8

About 1-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-3-(4-hydroxy-2-methylbutyl)urea

1-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-3-(4-hydroxy-2-methylbutyl)urea (PubChem CID 111474919) has the molecular formula C14H19F3N2O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is 1-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-3-(4-hydroxy-2-methylbutyl)urea.

Molecular Properties

Compound Name1-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-3-(4-hydroxy-2-methylbutyl)urea
PubChem CID111474919
Molecular FormulaC14H19F3N2O2S
Molecular Weight336.38 g/mol
Exact Mass336.11
IUPAC Name1-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-3-(4-hydroxy-2-methylbutyl)urea
SMILESCC(CCO)CNC(=O)Nc1cc(F)ccc1SCC(F)F
InChIInChI=1S/C14H19F3N2O2S/c1-9(4-5-20)7-18-14(21)19-11-6-10(15)2-3-12(11)22-8-13(16)17/h2-3,6,9,13,20H,4-5,7-8H2,1H3,(H2,18,19,21)
InChIKeyXAZWZTFWIBXYHZ-UHFFFAOYSA-N
XLogP3.32
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111437801
2-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]pentanamide;hydrochloride
CID 119330052
N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-2-(methylamino)acetamide
CID 119795114
1-(4-hydroxy-2-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 66106705
1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111473329
1-(2-bromophenyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111472557
7-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]heptanamide
CID 119795100
1-(2,5-difluorophenyl)-3-(4-hydroxy-2-phenylbutyl)urea
CID 111452641
1-[3-(difluoromethoxy)phenyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111473727
N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-2-hydroxycyclopentane-1-carboxamide
CID 110015903
4-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107628722
1-[4-(3-fluorophenoxy)phenyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111473971

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-3-(4-hydroxy-2-methylbutyl)urea?
The IUPAC name of 1-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-3-(4-hydroxy-2-methylbutyl)urea (CID 111474919) is 1-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-3-(4-hydroxy-2-methylbutyl)urea.
What is the SMILES notation for 1-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-3-(4-hydroxy-2-methylbutyl)urea?
The canonical SMILES for 1-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-3-(4-hydroxy-2-methylbutyl)urea is CC(CCO)CNC(=O)Nc1cc(F)ccc1SCC(F)F.
What is the InChIKey of 1-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-3-(4-hydroxy-2-methylbutyl)urea?
The InChIKey is XAZWZTFWIBXYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2S/c1-9(4-5-20)7-18-14(21)19-11-6-10(15)2-3-12(11)22-8-13(16)17/h2-3,6,9,13,20H,4-5,7-8H2,1H3,(H2,18,19,21).
What are the key properties of 1-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-3-(4-hydroxy-2-methylbutyl)urea?
1-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-3-(4-hydroxy-2-methylbutyl)urea has a molecular weight of 336.38 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-3-(4-hydroxy-2-methylbutyl)urea is sourced from PubChem (CID 111474919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).