ethyl 4-[(4-carbamothioylphenyl)sulfonylamino]butanoate

C13H18N2O4S2 — CID 64576394

IUPACethyl 4-[(4-carbamothioylphenyl)sulfonylamino]butanoate
SMILESCCOC(=O)CCCNS(=O)(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C13H18N2O4S2/c1-2-19-12(16)4-3-9-15-21(17,18)11-7-5-10(6-8-11)13(14)20/h5-8,15H,2-4,9H2,1H3,(H2,14,20)
InChIKeyIUSYDESMCPNOIN-UHFFFAOYSA-N
MW330.43 g/mol
LogP0.94
Rot. Bonds8

About ethyl 4-[(4-carbamothioylphenyl)sulfonylamino]butanoate

ethyl 4-[(4-carbamothioylphenyl)sulfonylamino]butanoate (PubChem CID 64576394) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is ethyl 4-[(4-carbamothioylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(4-carbamothioylphenyl)sulfonylamino]butanoate
PubChem CID64576394
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Nameethyl 4-[(4-carbamothioylphenyl)sulfonylamino]butanoate
SMILESCCOC(=O)CCCNS(=O)(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C13H18N2O4S2/c1-2-19-12(16)4-3-9-15-21(17,18)11-7-5-10(6-8-11)13(14)20/h5-8,15H,2-4,9H2,1H3,(H2,14,20)
InChIKeyIUSYDESMCPNOIN-UHFFFAOYSA-N
XLogP0.94
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[(4-carbamothioylphenyl)sulfonylamino]butanoate 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

5-[(4-carbamothioylphenyl)sulfonylamino]pentanamide
CID 106237168
ethyl 4-[(4-butoxyphenyl)sulfonylamino]butanoate
CID 3867578
ethyl 3-[(4-fluorophenyl)sulfonylamino]propanoate
CID 3823010
ethyl 4-[(5-carbamothioylthiophen-2-yl)sulfonylamino]butanoate
CID 106271350
ethyl 4-[(3-bromo-4-chlorophenyl)sulfonylamino]butanoate
CID 106545378
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 43008756
ethyl 3-[[4-(aminomethyl)phenyl]sulfonylamino]propanoate
CID 69157083
ethyl 4-[(3-methoxyphenyl)sulfonylamino]butanoate
CID 81259857
ethyl 4-[[4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]-4-oxobutyl]sulfamoyl]benzoate
CID 4833141
6-[(4-ethoxy-4-oxobutyl)sulfamoyl]pyridine-3-carboxylic acid
CID 64577123
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonylamino]butanoate
CID 7993662
ethyl 4-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]butanoate
CID 43053510

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-carbamothioylphenyl)sulfonylamino]butanoate?
The IUPAC name of ethyl 4-[(4-carbamothioylphenyl)sulfonylamino]butanoate (CID 64576394) is ethyl 4-[(4-carbamothioylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for ethyl 4-[(4-carbamothioylphenyl)sulfonylamino]butanoate?
The canonical SMILES for ethyl 4-[(4-carbamothioylphenyl)sulfonylamino]butanoate is CCOC(=O)CCCNS(=O)(=O)c1ccc(C(N)=S)cc1.
What is the InChIKey of ethyl 4-[(4-carbamothioylphenyl)sulfonylamino]butanoate?
The InChIKey is IUSYDESMCPNOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c1-2-19-12(16)4-3-9-15-21(17,18)11-7-5-10(6-8-11)13(14)20/h5-8,15H,2-4,9H2,1H3,(H2,14,20).
What are the key properties of ethyl 4-[(4-carbamothioylphenyl)sulfonylamino]butanoate?
ethyl 4-[(4-carbamothioylphenyl)sulfonylamino]butanoate has a molecular weight of 330.43 g/mol, XLogP of 0.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-carbamothioylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 64576394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).