1-(2,5-dimethylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea

C16H15F3N2OS — CID 53488762

IUPAC1-(2,5-dimethylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
SMILESCc1ccc(C)c(NC(=S)Nc2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C16H15F3N2OS/c1-10-6-7-11(2)14(8-10)21-15(23)20-12-4-3-5-13(9-12)22-16(17,18)19/h3-9H,1-2H3,(H2,20,21,23)
InChIKeyYIBYIFNYHSPESP-UHFFFAOYSA-N
MW340.37 g/mol
LogP5.01
Rot. Bonds3

About 1-(2,5-dimethylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea

1-(2,5-dimethylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea (PubChem CID 53488762) has the molecular formula C16H15F3N2OS and a molecular weight of 340.37 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
PubChem CID53488762
Molecular FormulaC16H15F3N2OS
Molecular Weight340.37 g/mol
Exact Mass340.09
IUPAC Name1-(2,5-dimethylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
SMILESCc1ccc(C)c(NC(=S)Nc2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C16H15F3N2OS/c1-10-6-7-11(2)14(8-10)21-15(23)20-12-4-3-5-13(9-12)22-16(17,18)19/h3-9H,1-2H3,(H2,20,21,23)
InChIKeyYIBYIFNYHSPESP-UHFFFAOYSA-N
XLogP5.01
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.37
LogP ≤ 55.01
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-(5-fluoro-2-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53365215
1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53364840
1-(3-methoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488765
1-(4-chloro-2-methoxy-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488824
1-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53365208
1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)thiourea
CID 681237
4-(2,5-dimethylphenyl)-N-[3-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide
CID 17171499
1-(5-chloro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 19680312
2,4-dimethyl-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 38032669
1-(3-cyanophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488782
1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488807
3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 84568204

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea (CID 53488762) is 1-(2,5-dimethylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea is Cc1ccc(C)c(NC(=S)Nc2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea?
The InChIKey is YIBYIFNYHSPESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2OS/c1-10-6-7-11(2)14(8-10)21-15(23)20-12-4-3-5-13(9-12)22-16(17,18)19/h3-9H,1-2H3,(H2,20,21,23).
What are the key properties of 1-(2,5-dimethylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea?
1-(2,5-dimethylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea has a molecular weight of 340.37 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 53488762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).