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

C16H15F3N2OS2 — CID 3451199

IUPAC1-[(4-methylsulfanylphenyl)methyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
SMILESCSc1ccc(CNC(=O)Nc2cccc(SC(F)(F)F)c2)cc1
InChIInChI=1S/C16H15F3N2OS2/c1-23-13-7-5-11(6-8-13)10-20-15(22)21-12-3-2-4-14(9-12)24-16(17,18)19/h2-9H,10H2,1H3,(H2,20,21,22)
InChIKeyWVNHRLSLQAZAJZ-UHFFFAOYSA-N
MW372.44 g/mol
LogP5.34
Rot. Bonds5

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

1-[(4-methylsulfanylphenyl)methyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 3451199) has the molecular formula C16H15F3N2OS2 and a molecular weight of 372.44 g/mol. Its IUPAC name is 1-[(4-methylsulfanylphenyl)methyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-[(4-methylsulfanylphenyl)methyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID3451199
Molecular FormulaC16H15F3N2OS2
Molecular Weight372.44 g/mol
Exact Mass372.06
IUPAC Name1-[(4-methylsulfanylphenyl)methyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
SMILESCSc1ccc(CNC(=O)Nc2cccc(SC(F)(F)F)c2)cc1
InChIInChI=1S/C16H15F3N2OS2/c1-23-13-7-5-11(6-8-13)10-20-15(22)21-12-3-2-4-14(9-12)24-16(17,18)19/h2-9H,10H2,1H3,(H2,20,21,22)
InChIKeyWVNHRLSLQAZAJZ-UHFFFAOYSA-N
XLogP5.34
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.44
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-3-(3-methylsulfanylphenyl)urea
CID 2822822
1-[(3-fluorophenyl)methyl]-3-(3-methylsulfanylphenyl)urea
CID 47192931
1-[(4-chlorophenyl)methyl]-3-(3-methylsulfanylphenyl)urea
CID 17087557
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea
CID 3837878
1-(2,2-dimethoxyethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 3471027
1-(4-chlorophenyl)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]urea
CID 172617529
1-(3-fluorophenyl)-3-[(4-methylphenyl)methyl]urea
CID 47154197
1-[[2-(hydroxymethyl)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea
CID 51094094
1-[(3-bromophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 3775180
1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 3533821
ethyl 4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoate
CID 3799100
2-[(3-methylsulfanylphenyl)carbamoylamino]acetic acid
CID 43445764

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylsulfanylphenyl)methyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-[(4-methylsulfanylphenyl)methyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea (CID 3451199) is 1-[(4-methylsulfanylphenyl)methyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-[(4-methylsulfanylphenyl)methyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-[(4-methylsulfanylphenyl)methyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea is CSc1ccc(CNC(=O)Nc2cccc(SC(F)(F)F)c2)cc1.
What is the InChIKey of 1-[(4-methylsulfanylphenyl)methyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is WVNHRLSLQAZAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2OS2/c1-23-13-7-5-11(6-8-13)10-20-15(22)21-12-3-2-4-14(9-12)24-16(17,18)19/h2-9H,10H2,1H3,(H2,20,21,22).
What are the key properties of 1-[(4-methylsulfanylphenyl)methyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
1-[(4-methylsulfanylphenyl)methyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 372.44 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylsulfanylphenyl)methyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 3451199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).