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

C15H12ClF3N2OS — CID 172617529

IUPAC1-(4-chlorophenyl)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(SC(F)(F)F)cc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H12ClF3N2OS/c16-11-3-5-12(6-4-11)21-14(22)20-9-10-1-7-13(8-2-10)23-15(17,18)19/h1-8H,9H2,(H2,20,21,22)
InChIKeyGBPCQSRLEMRVKD-UHFFFAOYSA-N
MW360.79 g/mol
LogP5.27
Rot. Bonds4

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

1-(4-chlorophenyl)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]urea (PubChem CID 172617529) has the molecular formula C15H12ClF3N2OS and a molecular weight of 360.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]urea
PubChem CID172617529
Molecular FormulaC15H12ClF3N2OS
Molecular Weight360.79 g/mol
Exact Mass360.03
IUPAC Name1-(4-chlorophenyl)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(SC(F)(F)F)cc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H12ClF3N2OS/c16-11-3-5-12(6-4-11)21-14(22)20-9-10-1-7-13(8-2-10)23-15(17,18)19/h1-8H,9H2,(H2,20,21,22)
InChIKeyGBPCQSRLEMRVKD-UHFFFAOYSA-N
XLogP5.27
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.79
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 3533821
1-(4-tert-butylphenyl)-3-[(4-chlorophenyl)methyl]urea
CID 108884751
1-[(3-bromophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 3775180
1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)urea
CID 2982210
1-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)urea
CID 60968991
1-[4-(aminomethyl)phenyl]-3-[(4-chlorophenyl)methyl]urea;hydrochloride
CID 166173336
1-(4-chlorophenyl)-3-[(4-propan-2-ylphenyl)methyl]urea
CID 172617530
1-[(4-methylsulfanylphenyl)methyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 3451199
1-[(4-chlorophenyl)methyl]-3-[4-[(1S)-1-methylsulfanylethyl]phenyl]urea
CID 166706416
1-amino-3-[(4-chlorophenyl)methyl]urea
CID 43163863
1-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 94863126
1-[4-(1-aminoethyl)phenyl]-3-[(4-chlorophenyl)methyl]urea
CID 61340890

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]urea (CID 172617529) is 1-(4-chlorophenyl)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]urea is O=C(NCc1ccc(SC(F)(F)F)cc1)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]urea?
The InChIKey is GBPCQSRLEMRVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N2OS/c16-11-3-5-12(6-4-11)21-14(22)20-9-10-1-7-13(8-2-10)23-15(17,18)19/h1-8H,9H2,(H2,20,21,22).
What are the key properties of 1-(4-chlorophenyl)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]urea?
1-(4-chlorophenyl)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]urea has a molecular weight of 360.79 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]urea is sourced from PubChem (CID 172617529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).