ethyl 3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate

C24H24N2O2S — CID 100660960

IUPACethyl 3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)N[C@@H](c2ccccc2)c2ccc(C)cc2)c1
InChIInChI=1S/C24H24N2O2S/c1-3-28-23(27)20-10-7-11-21(16-20)25-24(29)26-22(18-8-5-4-6-9-18)19-14-12-17(2)13-15-19/h4-16,22H,3H2,1-2H3,(H2,25,26,29)/t22-/m0/s1
InChIKeyNTUZTUFGPPSJQQ-QFIPXVFZSA-N
MW404.54 g/mol
LogP5.25
Rot. Bonds6

About ethyl 3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate

ethyl 3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate (PubChem CID 100660960) has the molecular formula C24H24N2O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is ethyl 3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
PubChem CID100660960
Molecular FormulaC24H24N2O2S
Molecular Weight404.54 g/mol
Exact Mass404.16
IUPAC Nameethyl 3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)N[C@@H](c2ccccc2)c2ccc(C)cc2)c1
InChIInChI=1S/C24H24N2O2S/c1-3-28-23(27)20-10-7-11-21(16-20)25-24(29)26-22(18-8-5-4-6-9-18)19-14-12-17(2)13-15-19/h4-16,22H,3H2,1-2H3,(H2,25,26,29)/t22-/m0/s1
InChIKeyNTUZTUFGPPSJQQ-QFIPXVFZSA-N
XLogP5.25
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 55.25
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

ethyl 3-[[(R)-(3-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100727409
ethyl 3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100747667
ethyl 3-[[(1R)-1-(4-methylphenyl)ethyl]carbamothioylamino]benzoate
CID 100644974
ethyl 2-chloro-5-[[(R)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100661155
ethyl 3-(benzhydrylamino)benzoate
CID 172748353
ethyl 3-[(4-propan-2-ylphenyl)carbamothioylamino]benzoate
CID 17298093
ethyl 3-[[(2S)-4-phenylbutan-2-yl]carbamothioylamino]benzoate
CID 100662498
ethyl 3-[1-(4-fluorophenyl)ethylcarbamothioylamino]benzoate
CID 133215346
ethyl 3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamothioylamino]benzoate
CID 100670557
ethyl 3-(1-methoxybutan-2-ylcarbamothioylamino)benzoate
CID 3830861
methyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamothioylamino]benzoate
CID 100650881
ethyl 3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamothioylamino]benzoate
CID 100643341

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate (CID 100660960) is ethyl 3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate is CCOC(=O)c1cccc(NC(=S)N[C@@H](c2ccccc2)c2ccc(C)cc2)c1.
What is the InChIKey of ethyl 3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate?
The InChIKey is NTUZTUFGPPSJQQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24N2O2S/c1-3-28-23(27)20-10-7-11-21(16-20)25-24(29)26-22(18-8-5-4-6-9-18)19-14-12-17(2)13-15-19/h4-16,22H,3H2,1-2H3,(H2,25,26,29)/t22-/m0/s1.
What are the key properties of ethyl 3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate?
ethyl 3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate has a molecular weight of 404.54 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate is sourced from PubChem (CID 100660960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).