1H-Azepine-1-carbothioic acid, hexahydro-, 2-(1-(2-pyridyl)ethyl)hydrazide, N'''-oxide
Basic information
- CAS
87587-17-5- Standard SMILES
CC(NNC(=S)N1CCCCCC1)c1cccc[n+]1[O-]- InChIKey
IDOMWCHALKDGQZ-UHFFFAOYSA-N- Molecular formula
- C14H22N4OS
- Average molar mass
- 294.42 g/mol
- Monoisotopic mass
- 294.15143251
Names & identifiers
- Preferred name
- 1H-Azepine-1-carbothioic acid, hexahydro-, 2-(1-(2-pyridyl)ethyl)hydrazide, N'''-oxide
- IUPAC
- N'-[1-(1-oxidopyridin-1-ium-2-yl)ethyl]azepane-1-carbothiohydrazide
- English name
- 2-[2-[1-(1-Thiocarboxyhexahydro-1H-azepin-2-yl)hydrazino]ethyl]pyridine 1-oxide
- Molecular formula
- C14H22N4OS
- Molecular weight
- 294.42
Names & synonyms
87587-17-51H-Azepine-1-carbothioic acid, hexahydro-, 2-(1-(2-pyridyl)ethyl)hydrazide, N'''-oxideRefChem:1057797NSC-352383NSC 352383BRN 5588816NSC352383Hexahydro-1H-azepine-1-carbothioic acid 2-(1-(2-pyridyl)ethyl)hydrazide N'''-oxide6E9X6X4JJZCHEMBL1769171H-Azepine-1-carbothioic acid, hexahydro-, 2-[1-(1-oxido-2-pyridinyl)ethyl]hydrazideHexahydro-1H-azepine-1-carbothioic acid 2-[1-(1-oxido-2-pyridinyl)ethyl]hydrazide
Show more names
2-[2-[1-(1-Thiocarboxyhexahydro-1H-azepin-2-yl)hydrazino]ethyl]pyridine 1-oxide
Database identifiers
- CAS
87587-17-5- PubChem CID
- 3033728
- ChEMBL
CHEMBL176917- UNII
- 6E9X6X4JJZ
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 84.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 308
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…