ethyl 3-[(4-methylphenyl)methylcarbamothioylamino]benzoate

C18H20N2O2S — CID 970082

IUPACethyl 3-[(4-methylphenyl)methylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)NCc2ccc(C)cc2)c1
InChIInChI=1S/C18H20N2O2S/c1-3-22-17(21)15-5-4-6-16(11-15)20-18(23)19-12-14-9-7-13(2)8-10-14/h4-11H,3,12H2,1-2H3,(H2,19,20,23)
InChIKeyYMTPKUPBQIHZSD-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.66
Rot. Bonds5

About ethyl 3-[(4-methylphenyl)methylcarbamothioylamino]benzoate

ethyl 3-[(4-methylphenyl)methylcarbamothioylamino]benzoate (PubChem CID 970082) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is ethyl 3-[(4-methylphenyl)methylcarbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(4-methylphenyl)methylcarbamothioylamino]benzoate
PubChem CID970082
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Nameethyl 3-[(4-methylphenyl)methylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)NCc2ccc(C)cc2)c1
InChIInChI=1S/C18H20N2O2S/c1-3-22-17(21)15-5-4-6-16(11-15)20-18(23)19-12-14-9-7-13(2)8-10-14/h4-11H,3,12H2,1-2H3,(H2,19,20,23)
InChIKeyYMTPKUPBQIHZSD-UHFFFAOYSA-N
XLogP3.66
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-methylphenyl)methylcarbamothioylamino]benzoate?
The IUPAC name of ethyl 3-[(4-methylphenyl)methylcarbamothioylamino]benzoate (CID 970082) is ethyl 3-[(4-methylphenyl)methylcarbamothioylamino]benzoate.
What is the SMILES notation for ethyl 3-[(4-methylphenyl)methylcarbamothioylamino]benzoate?
The canonical SMILES for ethyl 3-[(4-methylphenyl)methylcarbamothioylamino]benzoate is CCOC(=O)c1cccc(NC(=S)NCc2ccc(C)cc2)c1.
What is the InChIKey of ethyl 3-[(4-methylphenyl)methylcarbamothioylamino]benzoate?
The InChIKey is YMTPKUPBQIHZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-3-22-17(21)15-5-4-6-16(11-15)20-18(23)19-12-14-9-7-13(2)8-10-14/h4-11H,3,12H2,1-2H3,(H2,19,20,23).
What are the key properties of ethyl 3-[(4-methylphenyl)methylcarbamothioylamino]benzoate?
ethyl 3-[(4-methylphenyl)methylcarbamothioylamino]benzoate has a molecular weight of 328.44 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-methylphenyl)methylcarbamothioylamino]benzoate is sourced from PubChem (CID 970082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).