1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea

C15H11ClF4N2OS — CID 3533821

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(NCc1ccc(F)c(Cl)c1)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H11ClF4N2OS/c16-12-7-9(1-6-13(12)17)8-21-14(23)22-10-2-4-11(5-3-10)24-15(18,19)20/h1-7H,8H2,(H2,21,22,23)
InChIKeyWHVKNZLMWGXIBE-UHFFFAOYSA-N
MW378.78 g/mol
LogP5.41
Rot. Bonds4

About 1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea

1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 3533821) has the molecular formula C15H11ClF4N2OS and a molecular weight of 378.78 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID3533821
Molecular FormulaC15H11ClF4N2OS
Molecular Weight378.78 g/mol
Exact Mass378.02
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(NCc1ccc(F)c(Cl)c1)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H11ClF4N2OS/c16-12-7-9(1-6-13(12)17)8-21-14(23)22-10-2-4-11(5-3-10)24-15(18,19)20/h1-7H,8H2,(H2,21,22,23)
InChIKeyWHVKNZLMWGXIBE-UHFFFAOYSA-N
XLogP5.41
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.78
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chlorophenyl)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]urea
CID 172617529
1-(4-aminophenyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea
CID 62532764
1-[(3-bromophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 3775180
1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea
CID 115603858
1-[(4-methylsulfanylphenyl)methyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 3451199
1-[4-(trifluoromethylsulfanyl)phenyl]-3-(3,4,5-trifluorophenyl)urea
CID 71568663
5-chloro-4-fluoro-2-hydroxy-N-[4-(trifluoromethylsulfanyl)phenyl]benzamide
CID 166523086
1-[(3-chloro-4-fluorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618757
N-[(3-chloro-4-fluorophenyl)methyl]-2,2,3,3-tetrafluoropropanamide
CID 103733439
1-(4-tert-butylphenyl)-3-[(4-chlorophenyl)methyl]urea
CID 108884751
1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-hydroxybutan-2-yl)urea
CID 110922317
1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111338386

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea (CID 3533821) is 1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea is O=C(NCc1ccc(F)c(Cl)c1)Nc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is WHVKNZLMWGXIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF4N2OS/c16-12-7-9(1-6-13(12)17)8-21-14(23)22-10-2-4-11(5-3-10)24-15(18,19)20/h1-7H,8H2,(H2,21,22,23).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 378.78 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 3533821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).