1-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea

C15H12ClF3N2OS — CID 53489249

IUPAC1-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(OC(F)(F)F)cc2)c(Cl)c1
InChIInChI=1S/C15H12ClF3N2OS/c1-9-2-7-13(12(16)8-9)21-14(23)20-10-3-5-11(6-4-10)22-15(17,18)19/h2-8H,1H3,(H2,20,21,23)
InChIKeyPAAYEBAHWOFCLP-UHFFFAOYSA-N
MW360.79 g/mol
LogP5.36
Rot. Bonds3

About 1-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea

1-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea (PubChem CID 53489249) has the molecular formula C15H12ClF3N2OS and a molecular weight of 360.79 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
PubChem CID53489249
Molecular FormulaC15H12ClF3N2OS
Molecular Weight360.79 g/mol
Exact Mass360.03
IUPAC Name1-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(OC(F)(F)F)cc2)c(Cl)c1
InChIInChI=1S/C15H12ClF3N2OS/c1-9-2-7-13(12(16)8-9)21-14(23)20-10-3-5-11(6-4-10)22-15(17,18)19/h2-8H,1H3,(H2,20,21,23)
InChIKeyPAAYEBAHWOFCLP-UHFFFAOYSA-N
XLogP5.36
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.79
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 53489241
1-(5-chloro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 19680312
1-(4-fluoro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 53488982
1-(2,4-dimethoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 19680314
1-(2-chloro-4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 53489486
1-(2,5-dimethylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488762
1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53364840
1-amino-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 2732842
1-(4-bromo-2-chlorophenyl)-3-[4-(difluoromethoxy)phenyl]thiourea
CID 4846322
1-naphthalen-1-yl-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 19680322
1-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53365208
2-(3,5-dimethylphenyl)-2-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 134102861

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea (CID 53489249) is 1-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea is Cc1ccc(NC(=S)Nc2ccc(OC(F)(F)F)cc2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea?
The InChIKey is PAAYEBAHWOFCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N2OS/c1-9-2-7-13(12(16)8-9)21-14(23)20-10-3-5-11(6-4-10)22-15(17,18)19/h2-8H,1H3,(H2,20,21,23).
What are the key properties of 1-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea?
1-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea has a molecular weight of 360.79 g/mol, XLogP of 5.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 53489249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).