ethyl 2-[[benzyl(2-phenylethyl)carbamothioyl]amino]benzoate

C25H26N2O2S — CID 2134494

IUPACethyl 2-[[benzyl(2-phenylethyl)carbamothioyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=S)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H26N2O2S/c1-2-29-24(28)22-15-9-10-16-23(22)26-25(30)27(19-21-13-7-4-8-14-21)18-17-20-11-5-3-6-12-20/h3-16H,2,17-19H2,1H3,(H,26,30)
InChIKeyGTBAJKSJXLKQLE-UHFFFAOYSA-N
MW418.56 g/mol
LogP5.30
Rot. Bonds8

About ethyl 2-[[benzyl(2-phenylethyl)carbamothioyl]amino]benzoate

ethyl 2-[[benzyl(2-phenylethyl)carbamothioyl]amino]benzoate (PubChem CID 2134494) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is ethyl 2-[[benzyl(2-phenylethyl)carbamothioyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[benzyl(2-phenylethyl)carbamothioyl]amino]benzoate
PubChem CID2134494
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC Nameethyl 2-[[benzyl(2-phenylethyl)carbamothioyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=S)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H26N2O2S/c1-2-29-24(28)22-15-9-10-16-23(22)26-25(30)27(19-21-13-7-4-8-14-21)18-17-20-11-5-3-6-12-20/h3-16H,2,17-19H2,1H3,(H,26,30)
InChIKeyGTBAJKSJXLKQLE-UHFFFAOYSA-N
XLogP5.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 55.30
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

1-benzyl-3-(2-ethoxyphenyl)-1-(2-phenylethyl)thiourea
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ethyl 2-[3-[acetyl(benzyl)amino]propanoylamino]benzoate
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ethyl 2-[[benzyl-(2-ethoxy-2-oxoethyl)carbamoyl]amino]benzoate
CID 3805925
ethyl 2-[[2-(2-phenylethylamino)acetyl]amino]benzoate
CID 108999964
ethyl 2-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate
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ethyl 2-[(2-chlorobenzenecarbothioyl)amino]benzoate
CID 170842399
ethyl 2-[[2-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]acetyl]amino]benzoate
CID 113164779
1,1-dibenzyl-3-(2-methylphenyl)thiourea
CID 8619937
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 2-[[3-[methyl(2-pyridin-4-ylethyl)amino]-3-oxopropanoyl]amino]benzoate
CID 108949017
ethyl 4-[benzyl(2-phenylethyl)amino]-4-oxobutanoate
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ethyl 2-[(2-methyl-3-phenylpropanoyl)amino]benzoate
CID 110356214

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[benzyl(2-phenylethyl)carbamothioyl]amino]benzoate?
The IUPAC name of ethyl 2-[[benzyl(2-phenylethyl)carbamothioyl]amino]benzoate (CID 2134494) is ethyl 2-[[benzyl(2-phenylethyl)carbamothioyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[benzyl(2-phenylethyl)carbamothioyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[benzyl(2-phenylethyl)carbamothioyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=S)N(CCc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl 2-[[benzyl(2-phenylethyl)carbamothioyl]amino]benzoate?
The InChIKey is GTBAJKSJXLKQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2S/c1-2-29-24(28)22-15-9-10-16-23(22)26-25(30)27(19-21-13-7-4-8-14-21)18-17-20-11-5-3-6-12-20/h3-16H,2,17-19H2,1H3,(H,26,30).
What are the key properties of ethyl 2-[[benzyl(2-phenylethyl)carbamothioyl]amino]benzoate?
ethyl 2-[[benzyl(2-phenylethyl)carbamothioyl]amino]benzoate has a molecular weight of 418.56 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[benzyl(2-phenylethyl)carbamothioyl]amino]benzoate is sourced from PubChem (CID 2134494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).