methyl 2-[(3-ethoxybenzoyl)carbamothioylamino]benzoate

C18H18N2O4S — CID 4957681

IUPACmethyl 2-[(3-ethoxybenzoyl)carbamothioylamino]benzoate
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)OC)c1
InChIInChI=1S/C18H18N2O4S/c1-3-24-13-8-6-7-12(11-13)16(21)20-18(25)19-15-10-5-4-9-14(15)17(22)23-2/h4-11H,3H2,1-2H3,(H2,19,20,21,25)
InChIKeyWOVCQEHPCYVVRW-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.00
Rot. Bonds5

About methyl 2-[(3-ethoxybenzoyl)carbamothioylamino]benzoate

methyl 2-[(3-ethoxybenzoyl)carbamothioylamino]benzoate (PubChem CID 4957681) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is methyl 2-[(3-ethoxybenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3-ethoxybenzoyl)carbamothioylamino]benzoate
PubChem CID4957681
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Namemethyl 2-[(3-ethoxybenzoyl)carbamothioylamino]benzoate
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)OC)c1
InChIInChI=1S/C18H18N2O4S/c1-3-24-13-8-6-7-12(11-13)16(21)20-18(25)19-15-10-5-4-9-14(15)17(22)23-2/h4-11H,3H2,1-2H3,(H2,19,20,21,25)
InChIKeyWOVCQEHPCYVVRW-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(3-ethoxybenzoyl)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-[(3-ethoxybenzoyl)amino]benzoate
CID 881681
2-[(3-ethoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 4957748
methyl 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17140602
N-benzyl-2-[(3-ethoxybenzoyl)carbamothioylamino]benzamide
CID 4957707
2-[(3-ethoxybenzoyl)carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 4957718
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957725
N-[(2,3-dichlorophenyl)carbamothioyl]-3-ethoxybenzamide
CID 1227601
5-bromo-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid
CID 1305042
3-ethoxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
CID 4957662
N-[(3-acetylphenyl)carbamothioyl]-3-ethoxybenzamide
CID 4530802
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4636534
3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4957757

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-ethoxybenzoyl)carbamothioylamino]benzoate?
The IUPAC name of methyl 2-[(3-ethoxybenzoyl)carbamothioylamino]benzoate (CID 4957681) is methyl 2-[(3-ethoxybenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for methyl 2-[(3-ethoxybenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for methyl 2-[(3-ethoxybenzoyl)carbamothioylamino]benzoate is CCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)OC)c1.
What is the InChIKey of methyl 2-[(3-ethoxybenzoyl)carbamothioylamino]benzoate?
The InChIKey is WOVCQEHPCYVVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-3-24-13-8-6-7-12(11-13)16(21)20-18(25)19-15-10-5-4-9-14(15)17(22)23-2/h4-11H,3H2,1-2H3,(H2,19,20,21,25).
What are the key properties of methyl 2-[(3-ethoxybenzoyl)carbamothioylamino]benzoate?
methyl 2-[(3-ethoxybenzoyl)carbamothioylamino]benzoate has a molecular weight of 358.42 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-ethoxybenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 4957681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).