ethyl 4-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate

C20H24N2O3S — CID 100591857

IUPACethyl 4-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=S)NCCc2ccc(OC)cc2)c(C)c1
InChIInChI=1S/C20H24N2O3S/c1-4-25-19(23)16-7-10-18(14(2)13-16)22-20(26)21-12-11-15-5-8-17(24-3)9-6-15/h5-10,13H,4,11-12H2,1-3H3,(H2,21,22,26)
InChIKeyHCMYPFXUMBJTDG-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.71
Rot. Bonds7

About ethyl 4-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate

ethyl 4-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate (PubChem CID 100591857) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is ethyl 4-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate
PubChem CID100591857
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Nameethyl 4-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=S)NCCc2ccc(OC)cc2)c(C)c1
InChIInChI=1S/C20H24N2O3S/c1-4-25-19(23)16-7-10-18(14(2)13-16)22-20(26)21-12-11-15-5-8-17(24-3)9-6-15/h5-10,13H,4,11-12H2,1-3H3,(H2,21,22,26)
InChIKeyHCMYPFXUMBJTDG-UHFFFAOYSA-N
XLogP3.71
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate
CID 92512411
ethyl 4-[3-(4-methoxyphenyl)propanoylamino]-3-methylbenzoate
CID 100591736
ethyl 4-(3-methoxypropylcarbamothioylamino)-3-methylbenzoate
CID 100584212
ethyl 4-methyl-3-(2-phenylethylcarbamothioylamino)benzoate
CID 100583809
ethyl 4-[1-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate
CID 133215252
ethyl 3-[2-(4-methoxy-N-methylanilino)ethylcarbamothioylamino]-4-methylbenzoate
CID 100754580
ethyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]-3-methylbenzoate
CID 100591277
methyl 4-[3-(4-methoxyphenyl)propanoylamino]-3-methylbenzoate
CID 36930959
ethyl 4-[[3-[2-(4-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108948861
1-(2,4-dimethylphenyl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108901898
ethyl 4-[2-(4-hydroxyphenyl)ethylcarbamothioylamino]benzoate
CID 5100740
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386542

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate?
The IUPAC name of ethyl 4-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate (CID 100591857) is ethyl 4-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate.
What is the SMILES notation for ethyl 4-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate?
The canonical SMILES for ethyl 4-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate is CCOC(=O)c1ccc(NC(=S)NCCc2ccc(OC)cc2)c(C)c1.
What is the InChIKey of ethyl 4-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate?
The InChIKey is HCMYPFXUMBJTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-4-25-19(23)16-7-10-18(14(2)13-16)22-20(26)21-12-11-15-5-8-17(24-3)9-6-15/h5-10,13H,4,11-12H2,1-3H3,(H2,21,22,26).
What are the key properties of ethyl 4-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate?
ethyl 4-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate has a molecular weight of 372.49 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate is sourced from PubChem (CID 100591857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).