1-(2,3-dimethylphenyl)-3-[3-(trifluoromethyl)anilino]thiourea

C16H16F3N3S — CID 8625972

IUPAC1-(2,3-dimethylphenyl)-3-[3-(trifluoromethyl)anilino]thiourea
SMILESCc1cccc(NC(=S)NNc2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C16H16F3N3S/c1-10-5-3-8-14(11(10)2)20-15(23)22-21-13-7-4-6-12(9-13)16(17,18)19/h3-9,21H,1-2H3,(H2,20,22,23)
InChIKeyMZWZFUIPSFTFLU-UHFFFAOYSA-N
MW339.39 g/mol
LogP4.64
Rot. Bonds3

About 1-(2,3-dimethylphenyl)-3-[3-(trifluoromethyl)anilino]thiourea

1-(2,3-dimethylphenyl)-3-[3-(trifluoromethyl)anilino]thiourea (PubChem CID 8625972) has the molecular formula C16H16F3N3S and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[3-(trifluoromethyl)anilino]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[3-(trifluoromethyl)anilino]thiourea
PubChem CID8625972
Molecular FormulaC16H16F3N3S
Molecular Weight339.39 g/mol
Exact Mass339.10
IUPAC Name1-(2,3-dimethylphenyl)-3-[3-(trifluoromethyl)anilino]thiourea
SMILESCc1cccc(NC(=S)NNc2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C16H16F3N3S/c1-10-5-3-8-14(11(10)2)20-15(23)22-21-13-7-4-6-12(9-13)16(17,18)19/h3-9,21H,1-2H3,(H2,20,22,23)
InChIKeyMZWZFUIPSFTFLU-UHFFFAOYSA-N
XLogP4.64
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_D(8)', '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

N-(2,3-dimethylphenyl)-2,2-dimethyl-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108968157
1-(2,3-dimethylphenyl)-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 6905753
N'-(2,3-dimethylphenyl)-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 54809449
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
N-(2,3-dimethylphenyl)-3-(trifluoromethyl)benzamide
CID 850563
1-anilino-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 2731554
N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 3038368
1-(2,3-dimethylphenyl)-3-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
CID 19344464
1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19687237
1-(2-chloro-4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 53489486
1-(2,3-dimethylphenyl)-3-(ethylcarbamothioylamino)thiourea
CID 7941891
3-[[2-(2,3-dimethylanilino)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54815970

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[3-(trifluoromethyl)anilino]thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[3-(trifluoromethyl)anilino]thiourea (CID 8625972) is 1-(2,3-dimethylphenyl)-3-[3-(trifluoromethyl)anilino]thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[3-(trifluoromethyl)anilino]thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[3-(trifluoromethyl)anilino]thiourea is Cc1cccc(NC(=S)NNc2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[3-(trifluoromethyl)anilino]thiourea?
The InChIKey is MZWZFUIPSFTFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3S/c1-10-5-3-8-14(11(10)2)20-15(23)22-21-13-7-4-6-12(9-13)16(17,18)19/h3-9,21H,1-2H3,(H2,20,22,23).
What are the key properties of 1-(2,3-dimethylphenyl)-3-[3-(trifluoromethyl)anilino]thiourea?
1-(2,3-dimethylphenyl)-3-[3-(trifluoromethyl)anilino]thiourea has a molecular weight of 339.39 g/mol, XLogP of 4.64, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[3-(trifluoromethyl)anilino]thiourea is sourced from PubChem (CID 8625972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).