1-(3,5-dimethylphenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea

C16H14F3N3O2S — CID 19687540

IUPAC1-(3,5-dimethylphenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea
SMILESCc1cc(C)cc(NC(=S)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1
InChIInChI=1S/C16H14F3N3O2S/c1-9-5-10(2)7-11(6-9)20-15(25)21-14-4-3-12(22(23)24)8-13(14)16(17,18)19/h3-8H,1-2H3,(H2,20,21,25)
InChIKeyQDJSIQOZBLKBPT-UHFFFAOYSA-N
MW369.37 g/mol
LogP5.04
Rot. Bonds3

About 1-(3,5-dimethylphenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea

1-(3,5-dimethylphenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea (PubChem CID 19687540) has the molecular formula C16H14F3N3O2S and a molecular weight of 369.37 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea
PubChem CID19687540
Molecular FormulaC16H14F3N3O2S
Molecular Weight369.37 g/mol
Exact Mass369.08
IUPAC Name1-(3,5-dimethylphenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea
SMILESCc1cc(C)cc(NC(=S)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1
InChIInChI=1S/C16H14F3N3O2S/c1-9-5-10(2)7-11(6-9)20-15(25)21-14-4-3-12(22(23)24)8-13(14)16(17,18)19/h3-8H,1-2H3,(H2,20,21,25)
InChIKeyQDJSIQOZBLKBPT-UHFFFAOYSA-N
XLogP5.04
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.37
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea
CID 19687520
1-(3-chloro-4-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea
CID 19687532
1-(3-methoxypropyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea
CID 19687567
2-bromo-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 114014303
2,2,2-trifluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 18543314
(2R)-2-chloro-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 7063301
1-(2-chloro-5-nitrophenyl)-3-(4-methylphenyl)thiourea
CID 17283738
1-(2-chloro-5-nitrophenyl)-3-(3,5-dimethylanilino)thiourea
CID 8786441
2-hydroxy-5-nitro-N-[4-nitro-2-(trifluoromethyl)phenyl]benzamide
CID 141401924
2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 83342973
1-(3,5-dimethylphenyl)-3-[2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea
CID 46800287
1-(2-methyl-5-nitrophenyl)-3-phenylthiourea
CID 686935

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea (CID 19687540) is 1-(3,5-dimethylphenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea is Cc1cc(C)cc(NC(=S)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is QDJSIQOZBLKBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O2S/c1-9-5-10(2)7-11(6-9)20-15(25)21-14-4-3-12(22(23)24)8-13(14)16(17,18)19/h3-8H,1-2H3,(H2,20,21,25).
What are the key properties of 1-(3,5-dimethylphenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea?
1-(3,5-dimethylphenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 369.37 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 19687540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).