ethyl 3-[[(2S)-4-phenylbutan-2-yl]carbamothioylamino]benzoate

C20H24N2O2S — CID 100662498

IUPACethyl 3-[[(2S)-4-phenylbutan-2-yl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)N[C@@H](C)CCc2ccccc2)c1
InChIInChI=1S/C20H24N2O2S/c1-3-24-19(23)17-10-7-11-18(14-17)22-20(25)21-15(2)12-13-16-8-5-4-6-9-16/h4-11,14-15H,3,12-13H2,1-2H3,(H2,21,22,25)/t15-/m0/s1
InChIKeyUPUGFQNOIOCCHU-HNNXBMFYSA-N
MW356.49 g/mol
LogP4.17
Rot. Bonds7

About ethyl 3-[[(2S)-4-phenylbutan-2-yl]carbamothioylamino]benzoate

ethyl 3-[[(2S)-4-phenylbutan-2-yl]carbamothioylamino]benzoate (PubChem CID 100662498) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is ethyl 3-[[(2S)-4-phenylbutan-2-yl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(2S)-4-phenylbutan-2-yl]carbamothioylamino]benzoate
PubChem CID100662498
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Nameethyl 3-[[(2S)-4-phenylbutan-2-yl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)N[C@@H](C)CCc2ccccc2)c1
InChIInChI=1S/C20H24N2O2S/c1-3-24-19(23)17-10-7-11-18(14-17)22-20(25)21-15(2)12-13-16-8-5-4-6-9-16/h4-11,14-15H,3,12-13H2,1-2H3,(H2,21,22,25)/t15-/m0/s1
InChIKeyUPUGFQNOIOCCHU-HNNXBMFYSA-N
XLogP4.17
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.17
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 3-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]benzoate
CID 100662478
ethyl 4-methyl-3-(4-phenylbutan-2-ylcarbamothioylamino)benzoate
CID 133215847
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 3-acetamidobenzoate
CID 2582249
ethyl 3-[1-(2-methylphenoxy)propan-2-ylcarbamothioylamino]benzoate
CID 133154711
ethyl 3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100660960
ethyl 3-[[(1R)-1-(4-methylphenyl)ethyl]carbamothioylamino]benzoate
CID 100644974
ethyl 3-[[(R)-(3-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100727409
ethyl 3-[1-(4-fluorophenyl)ethylcarbamothioylamino]benzoate
CID 133215346
ethyl 3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamothioylamino]benzoate
CID 100670557
ethyl 3-[(2-ethylphenyl)carbamothioylamino]benzoate
CID 17265637
ethyl 3-[(4-propan-2-ylphenyl)carbamothioylamino]benzoate
CID 17298093
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2S)-4-phenylbutan-2-yl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 3-[[(2S)-4-phenylbutan-2-yl]carbamothioylamino]benzoate (CID 100662498) is ethyl 3-[[(2S)-4-phenylbutan-2-yl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 3-[[(2S)-4-phenylbutan-2-yl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 3-[[(2S)-4-phenylbutan-2-yl]carbamothioylamino]benzoate is CCOC(=O)c1cccc(NC(=S)N[C@@H](C)CCc2ccccc2)c1.
What is the InChIKey of ethyl 3-[[(2S)-4-phenylbutan-2-yl]carbamothioylamino]benzoate?
The InChIKey is UPUGFQNOIOCCHU-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-3-24-19(23)17-10-7-11-18(14-17)22-20(25)21-15(2)12-13-16-8-5-4-6-9-16/h4-11,14-15H,3,12-13H2,1-2H3,(H2,21,22,25)/t15-/m0/s1.
What are the key properties of ethyl 3-[[(2S)-4-phenylbutan-2-yl]carbamothioylamino]benzoate?
ethyl 3-[[(2S)-4-phenylbutan-2-yl]carbamothioylamino]benzoate has a molecular weight of 356.49 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2S)-4-phenylbutan-2-yl]carbamothioylamino]benzoate is sourced from PubChem (CID 100662498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).