ethyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate

C20H22N2O5S — CID 17353721

IUPACethyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCCOC)cc2)cc1
InChIInChI=1S/C20H22N2O5S/c1-3-26-19(24)15-4-8-16(9-5-15)21-20(28)22-18(23)14-6-10-17(11-7-14)27-13-12-25-2/h4-11H,3,12-13H2,1-2H3,(H2,21,22,23,28)
InChIKeyBWCHPAMICGHKTQ-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.02
Rot. Bonds8

About ethyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate

ethyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate (PubChem CID 17353721) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is ethyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
PubChem CID17353721
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Nameethyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCCOC)cc2)cc1
InChIInChI=1S/C20H22N2O5S/c1-3-26-19(24)15-4-8-16(9-5-15)21-20(28)22-18(23)14-6-10-17(11-7-14)27-13-12-25-2/h4-11H,3,12-13H2,1-2H3,(H2,21,22,23,28)
InChIKeyBWCHPAMICGHKTQ-UHFFFAOYSA-N
XLogP3.02
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[[4-(2-methoxyethoxy)benzoyl]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 4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17112872
ethyl 4-[(4-heptoxybenzoyl)carbamothioylamino]benzoate
CID 4950878
methyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17353758
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17130787
N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]-4-methylbenzamide
CID 17340536
N-[(4-methoxyphenyl)carbamothioyl]-4-propoxybenzamide
CID 2283977
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 28642930
4-(2-ethoxyethoxy)-N-(phenylcarbamothioyl)benzamide
CID 17112844
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide
CID 17130764
ethyl 4-[4-(4-chlorophenoxy)butanoylcarbamothioylamino]benzoate
CID 19188836
N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353780

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate (CID 17353721) is ethyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCCOC)cc2)cc1.
What is the InChIKey of ethyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate?
The InChIKey is BWCHPAMICGHKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-3-26-19(24)15-4-8-16(9-5-15)21-20(28)22-18(23)14-6-10-17(11-7-14)27-13-12-25-2/h4-11H,3,12-13H2,1-2H3,(H2,21,22,23,28).
What are the key properties of ethyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate?
ethyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate has a molecular weight of 402.47 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate is sourced from PubChem (CID 17353721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).