ethyl 4-methyl-3-[(4-methylphenyl)carbamothioylamino]benzoate

C18H20N2O2S — CID 100639048

IUPACethyl 4-methyl-3-[(4-methylphenyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=S)Nc2ccc(C)cc2)c1
InChIInChI=1S/C18H20N2O2S/c1-4-22-17(21)14-8-7-13(3)16(11-14)20-18(23)19-15-9-5-12(2)6-10-15/h5-11H,4H2,1-3H3,(H2,19,20,23)
InChIKeyVSXJBYVTBSHMDT-UHFFFAOYSA-N
MW328.44 g/mol
LogP4.29
Rot. Bonds4

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

ethyl 4-methyl-3-[(4-methylphenyl)carbamothioylamino]benzoate (PubChem CID 100639048) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is ethyl 4-methyl-3-[(4-methylphenyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-methyl-3-[(4-methylphenyl)carbamothioylamino]benzoate
PubChem CID100639048
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Nameethyl 4-methyl-3-[(4-methylphenyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=S)Nc2ccc(C)cc2)c1
InChIInChI=1S/C18H20N2O2S/c1-4-22-17(21)14-8-7-13(3)16(11-14)20-18(23)19-15-9-5-12(2)6-10-15/h5-11H,4H2,1-3H3,(H2,19,20,23)
InChIKeyVSXJBYVTBSHMDT-UHFFFAOYSA-N
XLogP4.29
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 54.29
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-(tert-butylcarbamothioylamino)-4-methylbenzoate
CID 100582113
ethyl 3-[2-(N-ethyl-4-methylanilino)ethylcarbamothioylamino]-4-methylbenzoate
CID 100753438
ethyl 3-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4-methylbenzoate
CID 133154428
ethyl 4-[(4-iodo-2-methylphenyl)carbamothioylamino]benzoate
CID 23959119
ethyl 4-methyl-3-(2-phenylethylcarbamothioylamino)benzoate
CID 100583809
ethyl 3-[(2-methylphenyl)carbamothioylamino]benzoate
CID 19687773
ethyl 4-[(2,4-dichlorophenyl)carbamothioylamino]benzoate
CID 1288592
ethyl 3-chloro-4-(phenylcarbamothioylamino)benzoate
CID 99954280
ethyl 4-[(2-sulfanylphenyl)carbamothioylamino]benzoate
CID 2781173
ethyl 4-(propylcarbamothioylamino)benzoate
CID 2168805
ethyl 4-[(5-methyl-2-pyridinyl)carbamothioylamino]benzoate
CID 19686092
ethyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate
CID 100634499

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3-[(4-methylphenyl)carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-methyl-3-[(4-methylphenyl)carbamothioylamino]benzoate (CID 100639048) is ethyl 4-methyl-3-[(4-methylphenyl)carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-methyl-3-[(4-methylphenyl)carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-methyl-3-[(4-methylphenyl)carbamothioylamino]benzoate is CCOC(=O)c1ccc(C)c(NC(=S)Nc2ccc(C)cc2)c1.
What is the InChIKey of ethyl 4-methyl-3-[(4-methylphenyl)carbamothioylamino]benzoate?
The InChIKey is VSXJBYVTBSHMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-4-22-17(21)14-8-7-13(3)16(11-14)20-18(23)19-15-9-5-12(2)6-10-15/h5-11H,4H2,1-3H3,(H2,19,20,23).
What are the key properties of ethyl 4-methyl-3-[(4-methylphenyl)carbamothioylamino]benzoate?
ethyl 4-methyl-3-[(4-methylphenyl)carbamothioylamino]benzoate has a molecular weight of 328.44 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-[(4-methylphenyl)carbamothioylamino]benzoate is sourced from PubChem (CID 100639048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).