1-[(4-ethylsulfanylphenyl)methyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea

C17H16F4N2OS — CID 166650200

IUPAC1-[(4-ethylsulfanylphenyl)methyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCCSc1ccc(CNC(=O)Nc2cc(F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H16F4N2OS/c1-2-25-15-5-3-11(4-6-15)10-22-16(24)23-14-8-12(17(19,20)21)7-13(18)9-14/h3-9H,2,10H2,1H3,(H2,22,23,24)
InChIKeyCKDGKXZCXDUARQ-UHFFFAOYSA-N
MW372.39 g/mol
LogP5.28
Rot. Bonds5

About 1-[(4-ethylsulfanylphenyl)methyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea

1-[(4-ethylsulfanylphenyl)methyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 166650200) has the molecular formula C17H16F4N2OS and a molecular weight of 372.39 g/mol. Its IUPAC name is 1-[(4-ethylsulfanylphenyl)methyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(4-ethylsulfanylphenyl)methyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID166650200
Molecular FormulaC17H16F4N2OS
Molecular Weight372.39 g/mol
Exact Mass372.09
IUPAC Name1-[(4-ethylsulfanylphenyl)methyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCCSc1ccc(CNC(=O)Nc2cc(F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H16F4N2OS/c1-2-25-15-5-3-11(4-6-15)10-22-16(24)23-14-8-12(17(19,20)21)7-13(18)9-14/h3-9H,2,10H2,1H3,(H2,22,23,24)
InChIKeyCKDGKXZCXDUARQ-UHFFFAOYSA-N
XLogP5.28
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.39
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 45112292
1-(3-fluoro-4-hydroxyphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 69011236
dimethyl 5-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]benzene-1,3-dicarboxylate
CID 3282636
1-ethylsulfanyl-3-fluoro-5-(trifluoromethyl)benzene
CID 91658188
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-iodophenyl)methyl]urea
CID 3739428
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 3809649
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
CID 72863043
1-(3-fluorophenyl)-3-[[4-[(1R)-1-hydroxyethyl]phenyl]methyl]urea
CID 94801333
1-[(4-methylsulfanylphenyl)methyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 3451199
N-[(4-ethylsulfanylphenyl)methyl]-2-methylpropanamide
CID 110784543
1-(3-fluorophenyl)-3-[(4-methylphenyl)methyl]urea
CID 47154197
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 20717933

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylsulfanylphenyl)methyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(4-ethylsulfanylphenyl)methyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea (CID 166650200) is 1-[(4-ethylsulfanylphenyl)methyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(4-ethylsulfanylphenyl)methyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(4-ethylsulfanylphenyl)methyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea is CCSc1ccc(CNC(=O)Nc2cc(F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[(4-ethylsulfanylphenyl)methyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is CKDGKXZCXDUARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N2OS/c1-2-25-15-5-3-11(4-6-15)10-22-16(24)23-14-8-12(17(19,20)21)7-13(18)9-14/h3-9H,2,10H2,1H3,(H2,22,23,24).
What are the key properties of 1-[(4-ethylsulfanylphenyl)methyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[(4-ethylsulfanylphenyl)methyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 372.39 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylsulfanylphenyl)methyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 166650200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).