Propanoic acid, 3-(2,2-dimethyl-1-((phenylamino)thioxomethyl)hydrazino)-, methyl ester

HCID 13670201

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Basic information

CAS: 96804-63-6
Standard SMILES: COC(=O)CCN(C(=S)Nc1ccccc1)N(C)C
InChIKey: FLZQMHSVHGKKMF-UHFFFAOYSA-N
Molecular formula: C13H19N3O2S
Average molar mass: 281.38 g/mol
Monoisotopic mass: 281.11979803

Names & identifiers

Preferred name: Propanoic acid, 3-(2,2-dimethyl-1-((phenylamino)thioxomethyl)hydrazino)-, methyl ester
IUPAC: methyl 3-[dimethylamino(phenylcarbamothioyl)amino]propanoate

Names & synonyms

Propanoic acid, 3-(2,2-dimethyl-1-((phenylamino)thioxomethyl)hydrazino)-, methyl ester96804-63-63-(2,2-Dimethyl-1-phenylthiocarbamoylhydrazino)methylpropionateMethyl 3-(2,2-dimethyl-1-((phenylamino)thioxomethyl)hydrazino)propanoateDTXSID90242558RefChem:374810DTXCID20165049Methyl 3-[2,2-dimethyl-1-(phenylcarbamothioyl)hydrazin-1-yl]propanoate

Database identifiers

CAS: 96804-63-6
PubChem CID: 13670201
DTXSID: DTXSID90242558

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 76.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 19
Formal charge: 0
Complexity: 304

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