1-(3-methylsulfanylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea

C17H17F3N2OS — CID 3863786

IUPAC1-(3-methylsulfanylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea
SMILESCSc1cccc(NC(=O)NCCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H17F3N2OS/c1-24-15-7-3-6-14(11-15)22-16(23)21-9-8-12-4-2-5-13(10-12)17(18,19)20/h2-7,10-11H,8-9H2,1H3,(H2,21,22,23)
InChIKeyFZWZNLSOASULRB-UHFFFAOYSA-N
MW354.40 g/mol
LogP4.79
Rot. Bonds5

About 1-(3-methylsulfanylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea

1-(3-methylsulfanylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea (PubChem CID 3863786) has the molecular formula C17H17F3N2OS and a molecular weight of 354.40 g/mol. Its IUPAC name is 1-(3-methylsulfanylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-(3-methylsulfanylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea
PubChem CID3863786
Molecular FormulaC17H17F3N2OS
Molecular Weight354.40 g/mol
Exact Mass354.10
IUPAC Name1-(3-methylsulfanylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea
SMILESCSc1cccc(NC(=O)NCCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H17F3N2OS/c1-24-15-7-3-6-14(11-15)22-16(23)21-9-8-12-4-2-5-13(10-12)17(18,19)20/h2-7,10-11H,8-9H2,1H3,(H2,21,22,23)
InChIKeyFZWZNLSOASULRB-UHFFFAOYSA-N
XLogP4.79
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(3-fluorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108901125
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-[2-(4-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 970411
1-[2-(4-ethoxyphenyl)ethyl]-3-(3-methylsulfanylphenyl)urea
CID 3695787
1-(3-methylsulfanylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 25041397
1-(3-methylsulfonylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]propyl]urea
CID 166182115
N-(3-methylsulfanylphenyl)-3-(trifluoromethyl)benzamide
CID 2665623
1-(3-hydroxypropyl)-3-(3-methylsulfanylphenyl)urea
CID 110890355
1-benzyl-3-(3-methylsulfanylphenyl)urea
CID 2822822
1-(3-methylsulfanylphenyl)-3-(3-oxobutyl)urea
CID 108895083
1-[(3-fluorophenyl)methyl]-3-(3-methylsulfanylphenyl)urea
CID 47192931
1-(1-propan-2-ylpyrazol-4-yl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 74235563

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea?
The IUPAC name of 1-(3-methylsulfanylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea (CID 3863786) is 1-(3-methylsulfanylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea.
What is the SMILES notation for 1-(3-methylsulfanylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea?
The canonical SMILES for 1-(3-methylsulfanylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea is CSc1cccc(NC(=O)NCCc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-(3-methylsulfanylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea?
The InChIKey is FZWZNLSOASULRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2OS/c1-24-15-7-3-6-14(11-15)22-16(23)21-9-8-12-4-2-5-13(10-12)17(18,19)20/h2-7,10-11H,8-9H2,1H3,(H2,21,22,23).
What are the key properties of 1-(3-methylsulfanylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea?
1-(3-methylsulfanylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea has a molecular weight of 354.40 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea is sourced from PubChem (CID 3863786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).