methyl 4-[[4-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate

C17H15F3N2O2S — CID 23642037

IUPACmethyl 4-[[4-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H15F3N2O2S/c1-24-15(23)12-4-8-14(9-5-12)22-16(25)21-10-11-2-6-13(7-3-11)17(18,19)20/h2-9H,10H2,1H3,(H2,21,22,25)
InChIKeyFLBWBLPLXQEUMD-UHFFFAOYSA-N
MW368.38 g/mol
LogP3.98
Rot. Bonds4

About methyl 4-[[4-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate

methyl 4-[[4-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate (PubChem CID 23642037) has the molecular formula C17H15F3N2O2S and a molecular weight of 368.38 g/mol. Its IUPAC name is methyl 4-[[4-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate
PubChem CID23642037
Molecular FormulaC17H15F3N2O2S
Molecular Weight368.38 g/mol
Exact Mass368.08
IUPAC Namemethyl 4-[[4-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H15F3N2O2S/c1-24-15(23)12-4-8-14(9-5-12)22-16(25)21-10-11-2-6-13(7-3-11)17(18,19)20/h2-9H,10H2,1H3,(H2,21,22,25)
InChIKeyFLBWBLPLXQEUMD-UHFFFAOYSA-N
XLogP3.98
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]benzoate
CID 9413553
dimethyl 5-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]benzene-1,3-dicarboxylate
CID 3282636
methyl 4-[[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
CID 9083088
1-[(3,4-diethoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100667421
1-(4-acetylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
CID 19058022
1-[4-(trifluoromethyl)phenyl]-3-[2-[2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]ethoxy]ethyl]thiourea
CID 132555403
methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate
CID 26688501
methyl 4-[(4-methylphenyl)methylcarbamoylamino]benzoate
CID 108899109
1-[(3-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100627942
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethylbenzoate
CID 7775654
1-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 115575037
methyl 4-[[(4-methoxyphenyl)carbamoylamino]methyl]benzoate
CID 34667949

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate?
The IUPAC name of methyl 4-[[4-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate (CID 23642037) is methyl 4-[[4-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-[[4-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate?
The canonical SMILES for methyl 4-[[4-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate is COC(=O)c1ccc(NC(=S)NCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 4-[[4-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate?
The InChIKey is FLBWBLPLXQEUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O2S/c1-24-15(23)12-4-8-14(9-5-12)22-16(25)21-10-11-2-6-13(7-3-11)17(18,19)20/h2-9H,10H2,1H3,(H2,21,22,25).
What are the key properties of methyl 4-[[4-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate?
methyl 4-[[4-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate has a molecular weight of 368.38 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate is sourced from PubChem (CID 23642037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).