1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)thiourea

C16H14ClF3N2S — CID 5025528

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)c(C)c1
InChIInChI=1S/C16H14ClF3N2S/c1-9-3-6-13(10(2)7-9)21-15(23)22-14-8-11(16(18,19)20)4-5-12(14)17/h3-8H,1-2H3,(H2,21,22,23)
InChIKeyLIZOBHFOTOHLKF-UHFFFAOYSA-N
MW358.82 g/mol
LogP5.78
Rot. Bonds2

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)thiourea

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)thiourea (PubChem CID 5025528) has the molecular formula C16H14ClF3N2S and a molecular weight of 358.82 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)thiourea
PubChem CID5025528
Molecular FormulaC16H14ClF3N2S
Molecular Weight358.82 g/mol
Exact Mass358.05
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)c(C)c1
InChIInChI=1S/C16H14ClF3N2S/c1-9-3-6-13(10(2)7-9)21-15(23)22-14-8-11(16(18,19)20)4-5-12(14)17/h3-8H,1-2H3,(H2,21,22,23)
InChIKeyLIZOBHFOTOHLKF-UHFFFAOYSA-N
XLogP5.78
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.82
LogP ≤ 55.78
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-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-difluorophenyl)thiourea
CID 53488933
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2,4-dimethylphenyl)acetamide
CID 100630513
1-acetamido-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
CID 22752085
1-(2-chloro-4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 53489486
1-(2-chloro-5-fluorophenyl)-3-(4-chloro-2-methylphenyl)thiourea
CID 46924142
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclohexylthiourea
CID 2731674
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylsulfanylpropyl)thiourea
CID 4841868
2-[2-chloro-5-(trifluoromethyl)anilino]-N-(2,5-dimethylphenyl)acetamide
CID 109007403
2-[2-chloro-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168600544
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-phenylpropylideneamino)thiourea
CID 4134519
1-tert-butyl-3-(2,4-dimethylphenyl)thiourea
CID 2797643
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 1335728

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)thiourea?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)thiourea (CID 5025528) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)c(C)c1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)thiourea?
The InChIKey is LIZOBHFOTOHLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2S/c1-9-3-6-13(10(2)7-9)21-15(23)22-14-8-11(16(18,19)20)4-5-12(14)17/h3-8H,1-2H3,(H2,21,22,23).
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)thiourea?
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)thiourea has a molecular weight of 358.82 g/mol, XLogP of 5.78, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)thiourea is sourced from PubChem (CID 5025528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).