ethyl 3-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]propanoate

C11H15N3O4S2 — CID 106597141

IUPACethyl 3-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]propanoate
SMILESCCOC(=O)CCNS(=O)(=O)c1cccnc1C(N)=S
InChIInChI=1S/C11H15N3O4S2/c1-2-18-9(15)5-7-14-20(16,17)8-4-3-6-13-10(8)11(12)19/h3-4,6,14H,2,5,7H2,1H3,(H2,12,19)
InChIKeyAMFUFOOOAFFVFI-UHFFFAOYSA-N
MW317.39 g/mol
LogP-0.05
Rot. Bonds7

About ethyl 3-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]propanoate

ethyl 3-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]propanoate (PubChem CID 106597141) has the molecular formula C11H15N3O4S2 and a molecular weight of 317.39 g/mol. Its IUPAC name is ethyl 3-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]propanoate
PubChem CID106597141
Molecular FormulaC11H15N3O4S2
Molecular Weight317.39 g/mol
Exact Mass317.05
IUPAC Nameethyl 3-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]propanoate
SMILESCCOC(=O)CCNS(=O)(=O)c1cccnc1C(N)=S
InChIInChI=1S/C11H15N3O4S2/c1-2-18-9(15)5-7-14-20(16,17)8-4-3-6-13-10(8)11(12)19/h3-4,6,14H,2,5,7H2,1H3,(H2,12,19)
InChIKeyAMFUFOOOAFFVFI-UHFFFAOYSA-N
XLogP-0.05
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]propanoate 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-chloro-3-pyridinyl)sulfonylamino]propanoate
CID 55207055
3-(ethylsulfamoyl)pyridine-2-carbothioamide
CID 106596293
3-[(2-ethoxy-2-methylpropyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597973
3-(2-methylsulfanylethylsulfamoyl)pyridine-2-carbothioamide
CID 106597383
N-[2-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]ethyl]cyclopropanecarboxamide
CID 106597853
3-[(1-methoxy-2-methylpropan-2-yl)sulfamoyl]pyridine-2-carbothioamide
CID 106597836
3-[2-(1-methylimidazol-2-yl)ethylsulfamoyl]pyridine-2-carbothioamide
CID 106597127
3-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597777
3-(2,4,4-trimethylpentan-2-ylsulfamoyl)pyridine-2-carbothioamide
CID 106597062
ethyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate
CID 106270997
3-[(4-methyl-1,3-thiazol-5-yl)methylsulfamoyl]pyridine-2-carbothioamide
CID 106597308
3-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]pyridine-2-carbothioamide
CID 106597364

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]propanoate?
The IUPAC name of ethyl 3-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]propanoate (CID 106597141) is ethyl 3-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]propanoate.
What is the SMILES notation for ethyl 3-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]propanoate?
The canonical SMILES for ethyl 3-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]propanoate is CCOC(=O)CCNS(=O)(=O)c1cccnc1C(N)=S.
What is the InChIKey of ethyl 3-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]propanoate?
The InChIKey is AMFUFOOOAFFVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S2/c1-2-18-9(15)5-7-14-20(16,17)8-4-3-6-13-10(8)11(12)19/h3-4,6,14H,2,5,7H2,1H3,(H2,12,19).
What are the key properties of ethyl 3-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]propanoate?
ethyl 3-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]propanoate has a molecular weight of 317.39 g/mol, XLogP of -0.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]propanoate is sourced from PubChem (CID 106597141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).