1-(3,5-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]thiourea

C16H15F3N2S — CID 17262922

IUPAC1-(3,5-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCc1cc(C)cc(NC(=S)Nc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C16H15F3N2S/c1-10-7-11(2)9-14(8-10)21-15(22)20-13-5-3-12(4-6-13)16(17,18)19/h3-9H,1-2H3,(H2,20,21,22)
InChIKeyPARHOMOYDGZMOC-UHFFFAOYSA-N
MW324.37 g/mol
LogP5.13
Rot. Bonds2

About 1-(3,5-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]thiourea

1-(3,5-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 17262922) has the molecular formula C16H15F3N2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
PubChem CID17262922
Molecular FormulaC16H15F3N2S
Molecular Weight324.37 g/mol
Exact Mass324.09
IUPAC Name1-(3,5-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCc1cc(C)cc(NC(=S)Nc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C16H15F3N2S/c1-10-7-11(2)9-14(8-10)21-15(22)20-13-5-3-12(4-6-13)16(17,18)19/h3-9H,1-2H3,(H2,20,21,22)
InChIKeyPARHOMOYDGZMOC-UHFFFAOYSA-N
XLogP5.13
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.37
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3,5-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,5-dimethylphenyl)-3-(4-fluorophenyl)thiourea
CID 904354
1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 5053889
1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea
CID 17312818
1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 18543145
1-[(3-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100627942
1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)thiourea
CID 19649224
1-(6-methyl-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17312668
1-(3,5-dimethylphenyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea
CID 2422712
1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 87655256
1-[3-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100611927
1-(3,5-dimethylphenyl)-3-(phenylcarbamothioylamino)thiourea
CID 8001043
1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100650624

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]thiourea (CID 17262922) is 1-(3,5-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]thiourea is Cc1cc(C)cc(NC(=S)Nc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is PARHOMOYDGZMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2S/c1-10-7-11(2)9-14(8-10)21-15(22)20-13-5-3-12(4-6-13)16(17,18)19/h3-9H,1-2H3,(H2,20,21,22).
What are the key properties of 1-(3,5-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]thiourea?
1-(3,5-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 324.37 g/mol, XLogP of 5.13, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 17262922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).