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

C15H12F4N2OS — CID 53488982

IUPAC1-(4-fluoro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
SMILESCc1cc(F)ccc1NC(=S)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H12F4N2OS/c1-9-8-10(16)2-7-13(9)21-14(23)20-11-3-5-12(6-4-11)22-15(17,18)19/h2-8H,1H3,(H2,20,21,23)
InChIKeyCJDGIIDNATWOST-UHFFFAOYSA-N
MW344.33 g/mol
LogP4.84
Rot. Bonds3

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

1-(4-fluoro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea (PubChem CID 53488982) has the molecular formula C15H12F4N2OS and a molecular weight of 344.33 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
PubChem CID53488982
Molecular FormulaC15H12F4N2OS
Molecular Weight344.33 g/mol
Exact Mass344.06
IUPAC Name1-(4-fluoro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
SMILESCc1cc(F)ccc1NC(=S)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H12F4N2OS/c1-9-8-10(16)2-7-13(9)21-14(23)20-11-3-5-12(6-4-11)22-15(17,18)19/h2-8H,1H3,(H2,20,21,23)
InChIKeyCJDGIIDNATWOST-UHFFFAOYSA-N
XLogP4.84
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 54.84
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-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 53489249
1-(5-chloro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 19680312
1-(3,5-dimethylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea
CID 19679914
1-(5-fluoro-2-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53365215
1-(2,4-dimethoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 19680314
1-(3-chloro-4-methylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea
CID 19679918
1-amino-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 2732842
1-naphthalen-1-yl-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 19680322
1-(2,5-dimethylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488762
1-(4-fluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiourea
CID 44818647
1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53364840

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea (CID 53488982) is 1-(4-fluoro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea is Cc1cc(F)ccc1NC(=S)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea?
The InChIKey is CJDGIIDNATWOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N2OS/c1-9-8-10(16)2-7-13(9)21-14(23)20-11-3-5-12(6-4-11)22-15(17,18)19/h2-8H,1H3,(H2,20,21,23).
What are the key properties of 1-(4-fluoro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea?
1-(4-fluoro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea has a molecular weight of 344.33 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 53488982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).