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

C14H9ClF4N2OS — CID 53489241

IUPAC1-(2-chloro-4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
SMILESFc1ccc(NC(=S)Nc2ccc(OC(F)(F)F)cc2)c(Cl)c1
InChIInChI=1S/C14H9ClF4N2OS/c15-11-7-8(16)1-6-12(11)21-13(23)20-9-2-4-10(5-3-9)22-14(17,18)19/h1-7H,(H2,20,21,23)
InChIKeyFYMDBASNKQGGAS-UHFFFAOYSA-N
MW364.75 g/mol
LogP5.19
Rot. Bonds3

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

1-(2-chloro-4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea (PubChem CID 53489241) has the molecular formula C14H9ClF4N2OS and a molecular weight of 364.75 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
PubChem CID53489241
Molecular FormulaC14H9ClF4N2OS
Molecular Weight364.75 g/mol
Exact Mass364.01
IUPAC Name1-(2-chloro-4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
SMILESFc1ccc(NC(=S)Nc2ccc(OC(F)(F)F)cc2)c(Cl)c1
InChIInChI=1S/C14H9ClF4N2OS/c15-11-7-8(16)1-6-12(11)21-13(23)20-9-2-4-10(5-3-9)22-14(17,18)19/h1-7H,(H2,20,21,23)
InChIKeyFYMDBASNKQGGAS-UHFFFAOYSA-N
XLogP5.19
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.75
LogP ≤ 55.19
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-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 53489249
1-(4-fluoro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 53488982
1-(2-chloro-4-fluorophenyl)-3-(4-iodophenyl)thiourea
CID 53489361
1-(5-chloro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 19680312
2-chloro-4-fluoro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 26643241
1-(2,4-dimethoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 19680314
1-(2-chloro-4-fluorophenyl)-3-(3-chlorophenyl)thiourea
CID 53489351
1-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53365208
1-(2-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 53489315
1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488807
1-amino-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 2732842
1-naphthalen-1-yl-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 19680322

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea (CID 53489241) is 1-(2-chloro-4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea is Fc1ccc(NC(=S)Nc2ccc(OC(F)(F)F)cc2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea?
The InChIKey is FYMDBASNKQGGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF4N2OS/c15-11-7-8(16)1-6-12(11)21-13(23)20-9-2-4-10(5-3-9)22-14(17,18)19/h1-7H,(H2,20,21,23).
What are the key properties of 1-(2-chloro-4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea?
1-(2-chloro-4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea has a molecular weight of 364.75 g/mol, XLogP of 5.19, 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-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 53489241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).