4-Morpholinecarbodithioic acid, isonicotinamidomethyl ester
Basic information
- CAS
38221-51-1- Standard SMILES
O=C(NCSC(=S)N1CCOCC1)c1ccncc1- InChIKey
XJHUCSFZHYDJRN-UHFFFAOYSA-N- Molecular formula
- C12H15N3O2S2
- Average molar mass
- 297.4 g/mol
- Monoisotopic mass
- 297.06056908
Names & identifiers
- Preferred name
- 4-Morpholinecarbodithioic acid, isonicotinamidomethyl ester
- IUPAC
- (pyridine-4-carbonylamino)methyl morpholine-4-carbodithioate
- English name
- N-(morpholine-4-carbothioylsulfanylmethyl)pyridine-4-carboxamide
- Molecular formula
- C12H15N3O2S2
- Molecular weight
- 297.4
Names & synonyms
38221-51-1BRN 12222604-Morpholinecarbodithioic acid, isonicotinamidomethyl esterMorpholin-4-carbodithionsaeure((isonicotinoyl-amino)-methyl)-ester [German]DTXSID90191613Morpholin-4-carbodithionsaeure((isonicotinoyl-amino)-methyl)-esterRefChem:294827DTXCID30114104DB-277169(Pyridine-4-carboxamido)methyl morpholine-4-carbodithioateN-(MORPHOLINE-4-CARBOTHIOYLSULFANYLMETHYL)PYRIDINE-4-CARBOXAMIDE
Database identifiers
- CAS
38221-51-1- PubChem CID
- 217176
- DTXSID
DTXSID90191613
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 316
Physicochemical properties
- Density
- 1.354 · 1.354±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 11.363 · 11.363±0.46(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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