Basic information
- CAS
866136-97-2- Standard SMILES
CNC(=S)NC(CC(=O)OC)c1ccc2c(c1)OCO2- InChIKey
HFHJVMLUHNHMRI-UHFFFAOYSA-N- Molecular formula
- C13H16N2O4S
- Average molar mass
- 296.34 g/mol
- Monoisotopic mass
- 296.08307817
Names & identifiers
- Preferred name
- Methyl 3-(1,3-benzodioxol-5-yl)-3-{[(methylamino)carbothioyl]amino}propanoate
- IUPAC
- methyl 3-(1,3-benzodioxol-5-yl)-3-(methylcarbamothioylamino)propanoate
Names & synonyms
866136-97-2methyl 3-(1,3-benzodioxol-5-yl)-3-{[(methylamino)carbothioyl]amino}propanoatemethyl 3-(2H-1,3-benzodioxol-5-yl)-3-[(methylcarbamothioyl)amino]propanoatemethyl 3-(1,3-benzodioxol-5-yl)-3-(methylcarbamothioylamino)propanoateMLS000763386CHEMBL1887581DTXSID601331410HMS2725G11MFCD03305802AKOS005102285SMR0003362578T-0029
Show more names
methyl3-(2H-1,3-benzodioxol-5-yl)-3-[(methylcarbamothioyl)amino]propanoate
Database identifiers
- CAS
866136-97-2- PubChem CID
- 3548628
- DTXSID
DTXSID601331410- ChEMBL
CHEMBL1887581
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 366
Experimental & physicochemical properties
Solubility41.8 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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