ethyl 2-[(3-carbamothioylphenyl)methylsulfonylamino]acetate

C12H16N2O4S2 — CID 61000145

IUPACethyl 2-[(3-carbamothioylphenyl)methylsulfonylamino]acetate
SMILESCCOC(=O)CNS(=O)(=O)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C12H16N2O4S2/c1-2-18-11(15)7-14-20(16,17)8-9-4-3-5-10(6-9)12(13)19/h3-6,14H,2,7-8H2,1H3,(H2,13,19)
InChIKeyUWQWOMNXFPPFIY-UHFFFAOYSA-N
MW316.40 g/mol
LogP0.30
Rot. Bonds7

About ethyl 2-[(3-carbamothioylphenyl)methylsulfonylamino]acetate

ethyl 2-[(3-carbamothioylphenyl)methylsulfonylamino]acetate (PubChem CID 61000145) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is ethyl 2-[(3-carbamothioylphenyl)methylsulfonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-carbamothioylphenyl)methylsulfonylamino]acetate
PubChem CID61000145
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC Nameethyl 2-[(3-carbamothioylphenyl)methylsulfonylamino]acetate
SMILESCCOC(=O)CNS(=O)(=O)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C12H16N2O4S2/c1-2-18-11(15)7-14-20(16,17)8-9-4-3-5-10(6-9)12(13)19/h3-6,14H,2,7-8H2,1H3,(H2,13,19)
InChIKeyUWQWOMNXFPPFIY-UHFFFAOYSA-N
XLogP0.30
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3-carbamothioylphenyl)methylsulfonylamino]acetate 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 2-[(3-aminophenyl)methylsulfonylamino]acetate
CID 60812498
3-[(2-methoxy-2-methylpropyl)sulfamoylmethyl]benzenecarbothioamide
CID 104761760
3-[(3-carbamothioylphenyl)methylsulfonylamino]propanamide
CID 54897473
3-[(5-methyl-1,3-oxazol-2-yl)methylsulfamoylmethyl]benzenecarbothioamide
CID 106372384
3-[(2-methoxy-2-oxoethyl)sulfamoylmethyl]benzoic acid
CID 43362438
3-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide
CID 106329101
methyl 2-[(3-carbamothioylphenyl)methylsulfonyl]propanoate
CID 82177695
3-(cyclohexylmethylsulfamoylmethyl)benzenecarbothioamide
CID 61000252
3-[(2,2,3,3-tetramethylcyclopropyl)sulfamoylmethyl]benzenecarbothioamide
CID 79360149
methyl 2-(3-carbamothioylphenyl)acetate
CID 155859053
2-[(3-carbamothioylphenyl)methylsulfonylamino]-N,N-dimethylpropanamide
CID 61467958
3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide
CID 106399385

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-carbamothioylphenyl)methylsulfonylamino]acetate?
The IUPAC name of ethyl 2-[(3-carbamothioylphenyl)methylsulfonylamino]acetate (CID 61000145) is ethyl 2-[(3-carbamothioylphenyl)methylsulfonylamino]acetate.
What is the SMILES notation for ethyl 2-[(3-carbamothioylphenyl)methylsulfonylamino]acetate?
The canonical SMILES for ethyl 2-[(3-carbamothioylphenyl)methylsulfonylamino]acetate is CCOC(=O)CNS(=O)(=O)Cc1cccc(C(N)=S)c1.
What is the InChIKey of ethyl 2-[(3-carbamothioylphenyl)methylsulfonylamino]acetate?
The InChIKey is UWQWOMNXFPPFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c1-2-18-11(15)7-14-20(16,17)8-9-4-3-5-10(6-9)12(13)19/h3-6,14H,2,7-8H2,1H3,(H2,13,19).
What are the key properties of ethyl 2-[(3-carbamothioylphenyl)methylsulfonylamino]acetate?
ethyl 2-[(3-carbamothioylphenyl)methylsulfonylamino]acetate has a molecular weight of 316.40 g/mol, XLogP of 0.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-carbamothioylphenyl)methylsulfonylamino]acetate is sourced from PubChem (CID 61000145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).