ethyl 3-[(2-methylphenyl)carbamothioylamino]benzoate

C17H18N2O2S — CID 19687773

IUPACethyl 3-[(2-methylphenyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)Nc2ccccc2C)c1
InChIInChI=1S/C17H18N2O2S/c1-3-21-16(20)13-8-6-9-14(11-13)18-17(22)19-15-10-5-4-7-12(15)2/h4-11H,3H2,1-2H3,(H2,18,19,22)
InChIKeyCTOYXAWTUHJVAK-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.98
Rot. Bonds4

About ethyl 3-[(2-methylphenyl)carbamothioylamino]benzoate

ethyl 3-[(2-methylphenyl)carbamothioylamino]benzoate (PubChem CID 19687773) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is ethyl 3-[(2-methylphenyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(2-methylphenyl)carbamothioylamino]benzoate
PubChem CID19687773
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Nameethyl 3-[(2-methylphenyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)Nc2ccccc2C)c1
InChIInChI=1S/C17H18N2O2S/c1-3-21-16(20)13-8-6-9-14(11-13)18-17(22)19-15-10-5-4-7-12(15)2/h4-11H,3H2,1-2H3,(H2,18,19,22)
InChIKeyCTOYXAWTUHJVAK-UHFFFAOYSA-N
XLogP3.98
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-[(2-methylphenyl)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

ethyl 3-[(2-ethylphenyl)carbamothioylamino]benzoate
CID 17265637
ethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate
CID 17284846
ethyl 3-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 19687779
ethyl 3-[(4-propan-2-ylphenyl)carbamothioylamino]benzoate
CID 17298093
ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-[1-(2-methylphenoxy)propan-2-ylcarbamothioylamino]benzoate
CID 133154711
ethyl 3-chloro-4-(phenylcarbamothioylamino)benzoate
CID 99954280
ethyl 3-(2,3-dihydro-1H-inden-2-ylcarbamothioylamino)benzoate
CID 3869114
ethyl 4-methyl-3-[(4-methylphenyl)carbamothioylamino]benzoate
CID 100639048
ethyl 3-[(3,5-dimethylbenzoyl)amino]benzoate
CID 17066429
ethyl 3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100660960
ethyl 3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamothioylamino]benzoate
CID 100670557

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-methylphenyl)carbamothioylamino]benzoate?
The IUPAC name of ethyl 3-[(2-methylphenyl)carbamothioylamino]benzoate (CID 19687773) is ethyl 3-[(2-methylphenyl)carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 3-[(2-methylphenyl)carbamothioylamino]benzoate?
The canonical SMILES for ethyl 3-[(2-methylphenyl)carbamothioylamino]benzoate is CCOC(=O)c1cccc(NC(=S)Nc2ccccc2C)c1.
What is the InChIKey of ethyl 3-[(2-methylphenyl)carbamothioylamino]benzoate?
The InChIKey is CTOYXAWTUHJVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-3-21-16(20)13-8-6-9-14(11-13)18-17(22)19-15-10-5-4-7-12(15)2/h4-11H,3H2,1-2H3,(H2,18,19,22).
What are the key properties of ethyl 3-[(2-methylphenyl)carbamothioylamino]benzoate?
ethyl 3-[(2-methylphenyl)carbamothioylamino]benzoate has a molecular weight of 314.41 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-methylphenyl)carbamothioylamino]benzoate is sourced from PubChem (CID 19687773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).