1-(4-chloro-2-methoxy-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea

C16H14ClF3N2O2S — CID 53488824

IUPAC1-(4-chloro-2-methoxy-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
SMILESCOc1cc(Cl)c(C)cc1NC(=S)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C16H14ClF3N2O2S/c1-9-6-13(14(23-2)8-12(9)17)22-15(25)21-10-4-3-5-11(7-10)24-16(18,19)20/h3-8H,1-2H3,(H2,21,22,25)
InChIKeyBQUIGJHEKSEELH-UHFFFAOYSA-N
MW390.81 g/mol
LogP5.36
Rot. Bonds4

About 1-(4-chloro-2-methoxy-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea

1-(4-chloro-2-methoxy-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea (PubChem CID 53488824) has the molecular formula C16H14ClF3N2O2S and a molecular weight of 390.81 g/mol. Its IUPAC name is 1-(4-chloro-2-methoxy-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-(4-chloro-2-methoxy-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
PubChem CID53488824
Molecular FormulaC16H14ClF3N2O2S
Molecular Weight390.81 g/mol
Exact Mass390.04
IUPAC Name1-(4-chloro-2-methoxy-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
SMILESCOc1cc(Cl)c(C)cc1NC(=S)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C16H14ClF3N2O2S/c1-9-6-13(14(23-2)8-12(9)17)22-15(25)21-10-4-3-5-11(7-10)24-16(18,19)20/h3-8H,1-2H3,(H2,21,22,25)
InChIKeyBQUIGJHEKSEELH-UHFFFAOYSA-N
XLogP5.36
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.81
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3-methylphenyl)thiourea
CID 29175690
1-(3-methoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488765
1-(2,5-dimethylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488762
1-(5-fluoro-2-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53365215
1-(4-chloro-2,5-dimethoxyphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea
CID 3786652
1-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53365208
1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488807
1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53364840
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3-methoxyanilino)acetamide
CID 109009071
1-(2,4-dimethoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 19680314
1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53489076
1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea
CID 53365187

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methoxy-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-(4-chloro-2-methoxy-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea (CID 53488824) is 1-(4-chloro-2-methoxy-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-(4-chloro-2-methoxy-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-(4-chloro-2-methoxy-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea is COc1cc(Cl)c(C)cc1NC(=S)Nc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1-(4-chloro-2-methoxy-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea?
The InChIKey is BQUIGJHEKSEELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O2S/c1-9-6-13(14(23-2)8-12(9)17)22-15(25)21-10-4-3-5-11(7-10)24-16(18,19)20/h3-8H,1-2H3,(H2,21,22,25).
What are the key properties of 1-(4-chloro-2-methoxy-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea?
1-(4-chloro-2-methoxy-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea has a molecular weight of 390.81 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methoxy-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 53488824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).