1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea

C15H12F4N2OS — CID 53364840

IUPAC1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
SMILESCc1ccc(F)c(NC(=S)Nc2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C15H12F4N2OS/c1-9-5-6-12(16)13(7-9)21-14(23)20-10-3-2-4-11(8-10)22-15(17,18)19/h2-8H,1H3,(H2,20,21,23)
InChIKeySILXAQIUQCLRKO-UHFFFAOYSA-N
MW344.33 g/mol
LogP4.84
Rot. Bonds3

About 1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea

1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea (PubChem CID 53364840) has the molecular formula C15H12F4N2OS and a molecular weight of 344.33 g/mol. Its IUPAC name is 1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
PubChem CID53364840
Molecular FormulaC15H12F4N2OS
Molecular Weight344.33 g/mol
Exact Mass344.06
IUPAC Name1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
SMILESCc1ccc(F)c(NC(=S)Nc2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C15H12F4N2OS/c1-9-5-6-12(16)13(7-9)21-14(23)20-10-3-2-4-11(8-10)22-15(17,18)19/h2-8H,1H3,(H2,20,21,23)
InChIKeySILXAQIUQCLRKO-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-(2,5-dimethylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488762
1-(5-fluoro-2-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53365215
1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19687237
1-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53365208
1-(3-chlorophenyl)-3-(2-fluoro-5-methylphenyl)thiourea
CID 19687203
1-(3-methoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488765
1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488807
1-(4-chloro-2-methoxy-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488824
1-(3-cyanophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488782
1-(2-fluoro-5-methylphenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364863
methyl 4-[(2-fluoro-5-methylphenyl)carbamothioylamino]benzoate
CID 53364822
1-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 53489249

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea (CID 53364840) is 1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea is Cc1ccc(F)c(NC(=S)Nc2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of 1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea?
The InChIKey is SILXAQIUQCLRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N2OS/c1-9-5-6-12(16)13(7-9)21-14(23)20-10-3-2-4-11(8-10)22-15(17,18)19/h2-8H,1H3,(H2,20,21,23).
What are the key properties of 1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea?
1-(2-fluoro-5-methylphenyl)-3-[3-(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-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 53364840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).