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

C19H22N2O3S — CID 100591277

IUPACethyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=S)NCc2ccccc2OC)c(C)c1
InChIInChI=1S/C19H22N2O3S/c1-4-24-18(22)14-9-10-16(13(2)11-14)21-19(25)20-12-15-7-5-6-8-17(15)23-3/h5-11H,4,12H2,1-3H3,(H2,20,21,25)
InChIKeyVJRPQSNHTSCABO-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.67
Rot. Bonds6

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

ethyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]-3-methylbenzoate (PubChem CID 100591277) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is ethyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]-3-methylbenzoate
PubChem CID100591277
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Nameethyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=S)NCc2ccccc2OC)c(C)c1
InChIInChI=1S/C19H22N2O3S/c1-4-24-18(22)14-9-10-16(13(2)11-14)21-19(25)20-12-15-7-5-6-8-17(15)23-3/h5-11H,4,12H2,1-3H3,(H2,20,21,25)
InChIKeyVJRPQSNHTSCABO-UHFFFAOYSA-N
XLogP3.67
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 ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]-3-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate
CID 100634499
1-(2,4-dimethylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 899237
ethyl 3-[3-(2-methoxyphenyl)propylcarbamothioylamino]-4-methylbenzoate
CID 100675246
ethyl 3-methyl-4-[[2-(morpholin-4-ylmethyl)phenyl]methylcarbamothioylamino]benzoate
CID 100749611
ethyl 3-methyl-4-(pyridin-3-ylmethylcarbamothioylamino)benzoate
CID 100595852
ethyl 4-(3-methoxypropylcarbamothioylamino)-3-methylbenzoate
CID 100584212
ethyl 4-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate
CID 100591857
1-(2,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]thiourea
CID 94494107
ethyl 4-[[2-(4-methoxy-3-methylphenyl)acetyl]amino]-3-methylbenzoate
CID 100608391
methyl 3-[(2-methoxyphenyl)methylcarbamothioylamino]benzoate
CID 100591236
ethyl 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate
CID 100748188
ethyl 3-methyl-4-[[(1R)-1-phenylethyl]carbamothioylamino]benzoate
CID 100583539

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]-3-methylbenzoate?
The IUPAC name of ethyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]-3-methylbenzoate (CID 100591277) is ethyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]-3-methylbenzoate.
What is the SMILES notation for ethyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]-3-methylbenzoate?
The canonical SMILES for ethyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]-3-methylbenzoate is CCOC(=O)c1ccc(NC(=S)NCc2ccccc2OC)c(C)c1.
What is the InChIKey of ethyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]-3-methylbenzoate?
The InChIKey is VJRPQSNHTSCABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-4-24-18(22)14-9-10-16(13(2)11-14)21-19(25)20-12-15-7-5-6-8-17(15)23-3/h5-11H,4,12H2,1-3H3,(H2,20,21,25).
What are the key properties of ethyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]-3-methylbenzoate?
ethyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]-3-methylbenzoate has a molecular weight of 358.46 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]-3-methylbenzoate is sourced from PubChem (CID 100591277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).