ethyl 4-[[benzyl(2,2,2-trifluoroethyl)carbamothioyl]amino]benzoate

C19H19F3N2O2S — CID 24501883

IUPACethyl 4-[[benzyl(2,2,2-trifluoroethyl)carbamothioyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N(Cc2ccccc2)CC(F)(F)F)cc1
InChIInChI=1S/C19H19F3N2O2S/c1-2-26-17(25)15-8-10-16(11-9-15)23-18(27)24(13-19(20,21)22)12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,23,27)
InChIKeyQLNSJZYUZJOGIJ-UHFFFAOYSA-N
MW396.43 g/mol
LogP4.62
Rot. Bonds6

About ethyl 4-[[benzyl(2,2,2-trifluoroethyl)carbamothioyl]amino]benzoate

ethyl 4-[[benzyl(2,2,2-trifluoroethyl)carbamothioyl]amino]benzoate (PubChem CID 24501883) has the molecular formula C19H19F3N2O2S and a molecular weight of 396.43 g/mol. Its IUPAC name is ethyl 4-[[benzyl(2,2,2-trifluoroethyl)carbamothioyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[benzyl(2,2,2-trifluoroethyl)carbamothioyl]amino]benzoate
PubChem CID24501883
Molecular FormulaC19H19F3N2O2S
Molecular Weight396.43 g/mol
Exact Mass396.11
IUPAC Nameethyl 4-[[benzyl(2,2,2-trifluoroethyl)carbamothioyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N(Cc2ccccc2)CC(F)(F)F)cc1
InChIInChI=1S/C19H19F3N2O2S/c1-2-26-17(25)15-8-10-16(11-9-15)23-18(27)24(13-19(20,21)22)12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,23,27)
InChIKeyQLNSJZYUZJOGIJ-UHFFFAOYSA-N
XLogP4.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 4-[(4-phenylphenyl)carbamoylamino]benzoate
CID 108866989
ethyl 2-[[benzyl(2-phenylethyl)carbamothioyl]amino]benzoate
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[2-[benzyl(ethyl)amino]-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate
CID 18085391
ethyl 4-[[2-pyridin-2-ylethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]benzoate
CID 42696075
ethane;ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoate
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[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] 4-acetamidobenzoate
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CID 113226067

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[benzyl(2,2,2-trifluoroethyl)carbamothioyl]amino]benzoate?
The IUPAC name of ethyl 4-[[benzyl(2,2,2-trifluoroethyl)carbamothioyl]amino]benzoate (CID 24501883) is ethyl 4-[[benzyl(2,2,2-trifluoroethyl)carbamothioyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[benzyl(2,2,2-trifluoroethyl)carbamothioyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[benzyl(2,2,2-trifluoroethyl)carbamothioyl]amino]benzoate is CCOC(=O)c1ccc(NC(=S)N(Cc2ccccc2)CC(F)(F)F)cc1.
What is the InChIKey of ethyl 4-[[benzyl(2,2,2-trifluoroethyl)carbamothioyl]amino]benzoate?
The InChIKey is QLNSJZYUZJOGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O2S/c1-2-26-17(25)15-8-10-16(11-9-15)23-18(27)24(13-19(20,21)22)12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,23,27).
What are the key properties of ethyl 4-[[benzyl(2,2,2-trifluoroethyl)carbamothioyl]amino]benzoate?
ethyl 4-[[benzyl(2,2,2-trifluoroethyl)carbamothioyl]amino]benzoate has a molecular weight of 396.43 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[benzyl(2,2,2-trifluoroethyl)carbamothioyl]amino]benzoate is sourced from PubChem (CID 24501883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).