methyl 2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoate

C18H18N2O4S — CID 1344218

IUPACmethyl 2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)NC(=O)COc1ccc(C)cc1
InChIInChI=1S/C18H18N2O4S/c1-12-7-9-13(10-8-12)24-11-16(21)20-18(25)19-15-6-4-3-5-14(15)17(22)23-2/h3-10H,11H2,1-2H3,(H2,19,20,21,25)
InChIKeyLGPNMAARFFLENO-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.67
Rot. Bonds5

About methyl 2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoate

methyl 2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoate (PubChem CID 1344218) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is methyl 2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoate
PubChem CID1344218
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Namemethyl 2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)NC(=O)COc1ccc(C)cc1
InChIInChI=1S/C18H18N2O4S/c1-12-7-9-13(10-8-12)24-11-16(21)20-18(25)19-15-6-4-3-5-14(15)17(22)23-2/h3-10H,11H2,1-2H3,(H2,19,20,21,25)
InChIKeyLGPNMAARFFLENO-UHFFFAOYSA-N
XLogP2.67
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoate 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

methyl 2-[[2-(4-methylphenoxy)acetyl]amino]benzoate
CID 836161
methyl 2-[4-(4-methylphenoxy)butanoylcarbamothioylamino]benzoate
CID 19188564
N-[(2-methylphenyl)carbamothioyl]-2-[4-[2-[(2-methylphenyl)carbamothioylamino]-2-oxoethoxy]phenoxy]acetamide
CID 3644357
methyl 2-[[2-[2-(4-methylphenoxy)acetyl]oxyacetyl]amino]benzoate
CID 35779031
methyl 2-[[2-(4-phenylphenoxy)acetyl]amino]benzoate
CID 1183013
2-(4-methoxyphenoxy)-N-[(4-methylphenyl)carbamothioyl]acetamide
CID 922748
2-(4-methylphenoxy)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]acetamide
CID 4503314
methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]benzoate
CID 721359
N-[(2-hydroxyphenyl)carbamothioyl]-2-(4-methoxyphenoxy)acetamide
CID 884926
2-(4-methylphenoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide
CID 4634338
ethyl 2-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]benzoate
CID 19172378
2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide
CID 5118088

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoate?
The IUPAC name of methyl 2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoate (CID 1344218) is methyl 2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoate is COC(=O)c1ccccc1NC(=S)NC(=O)COc1ccc(C)cc1.
What is the InChIKey of methyl 2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoate?
The InChIKey is LGPNMAARFFLENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-12-7-9-13(10-8-12)24-11-16(21)20-18(25)19-15-6-4-3-5-14(15)17(22)23-2/h3-10H,11H2,1-2H3,(H2,19,20,21,25).
What are the key properties of methyl 2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoate?
methyl 2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoate has a molecular weight of 358.42 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoate is sourced from PubChem (CID 1344218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).