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

C15H12ClF3N2S — CID 53489486

IUPAC1-(2-chloro-4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCc1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)c(Cl)c1
InChIInChI=1S/C15H12ClF3N2S/c1-9-5-6-13(12(16)7-9)21-14(22)20-11-4-2-3-10(8-11)15(17,18)19/h2-8H,1H3,(H2,20,21,22)
InChIKeyUGFFBBBEAKYEMR-UHFFFAOYSA-N
MW344.79 g/mol
LogP5.48
Rot. Bonds2

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

1-(2-chloro-4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 53489486) has the molecular formula C15H12ClF3N2S and a molecular weight of 344.79 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID53489486
Molecular FormulaC15H12ClF3N2S
Molecular Weight344.79 g/mol
Exact Mass344.04
IUPAC Name1-(2-chloro-4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCc1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)c(Cl)c1
InChIInChI=1S/C15H12ClF3N2S/c1-9-5-6-13(12(16)7-9)21-14(22)20-11-4-2-3-10(8-11)15(17,18)19/h2-8H,1H3,(H2,20,21,22)
InChIKeyUGFFBBBEAKYEMR-UHFFFAOYSA-N
XLogP5.48
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.79
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19687237
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
1-(2-chloro-5-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 53489485
1-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 53489249
1-(5-methyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19686091
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)thiourea
CID 5025528
1-(3-methylphenyl)-3-(2,4,5-trichlorophenyl)thiourea
CID 17298385
1-[1-(2,4-dimethylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17298996
1-(1,3-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4863091
1-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 976911
N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 3038368
1-(3-chloro-2-fluorophenyl)-3-(3-methylphenyl)thiourea
CID 53365077

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (CID 53489486) is 1-(2-chloro-4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea is Cc1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is UGFFBBBEAKYEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N2S/c1-9-5-6-13(12(16)7-9)21-14(22)20-11-4-2-3-10(8-11)15(17,18)19/h2-8H,1H3,(H2,20,21,22).
What are the key properties of 1-(2-chloro-4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
1-(2-chloro-4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 344.79 g/mol, XLogP of 5.48, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 53489486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).