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

C19H22N2O3S — CID 92512411

IUPACmethyl 3-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=S)NCCc2ccc(OC)cc2)c1
InChIInChI=1S/C19H22N2O3S/c1-13-4-7-15(18(22)24-3)12-17(13)21-19(25)20-11-10-14-5-8-16(23-2)9-6-14/h4-9,12H,10-11H2,1-3H3,(H2,20,21,25)
InChIKeyUTXGZUCSWDFMOC-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.32
Rot. Bonds6

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

methyl 3-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate (PubChem CID 92512411) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is methyl 3-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate
PubChem CID92512411
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Namemethyl 3-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=S)NCCc2ccc(OC)cc2)c1
InChIInChI=1S/C19H22N2O3S/c1-13-4-7-15(18(22)24-3)12-17(13)21-19(25)20-11-10-14-5-8-16(23-2)9-6-14/h4-9,12H,10-11H2,1-3H3,(H2,20,21,25)
InChIKeyUTXGZUCSWDFMOC-UHFFFAOYSA-N
XLogP3.32
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.32
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

ethyl 4-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate
CID 100591857
ethyl 4-methyl-3-(2-phenylethylcarbamothioylamino)benzoate
CID 100583809
ethyl 3-[2-(4-methoxy-N-methylanilino)ethylcarbamothioylamino]-4-methylbenzoate
CID 100754580
methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylbenzoate
CID 806985
N'-(5-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 2213433
methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate
CID 100588652
1-(2-methoxy-5-methylphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 19649928
methyl 4-chloro-3-[3-(4-methylphenyl)propylcarbamothioylamino]benzoate
CID 100612062
methyl 4-chloro-3-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]amino]benzoate
CID 109001310
methyl 4-[3-(4-methoxyphenyl)propanoylamino]-3-methylbenzoate
CID 36930959
methyl 4-methyl-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)benzoate
CID 8659740
methyl 4-[2-[[2-(4-methoxyphenoxy)acetyl]amino]ethyl]benzoate
CID 36774109

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate (CID 92512411) is methyl 3-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=S)NCCc2ccc(OC)cc2)c1.
What is the InChIKey of methyl 3-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate?
The InChIKey is UTXGZUCSWDFMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-13-4-7-15(18(22)24-3)12-17(13)21-19(25)20-11-10-14-5-8-16(23-2)9-6-14/h4-9,12H,10-11H2,1-3H3,(H2,20,21,25).
What are the key properties of methyl 3-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate?
methyl 3-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate has a molecular weight of 358.46 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate is sourced from PubChem (CID 92512411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).