Basic information
- CAS
1095492-84-4- Standard SMILES
Nc1ccc(SCC(=O)N2CCCCCC2)nc1- InChIKey
VRGRSXUMRYZLFY-UHFFFAOYSA-N- Molecular formula
- C13H19N3OS
- Average molar mass
- 265.38 g/mol
- Monoisotopic mass
- 265.12488341
Names & identifiers
- Preferred name
- 2-[(5-Amino-2-pyridinyl)thio]-1-(hexahydro-1H-azepin-1-yl)ethanone
- IUPAC
- 2-[(5-amino-2-pyridinyl)sulfanyl]-1-(azepan-1-yl)ethanone
Names & synonyms
DTXSID3011655492-[(5-Amino-2-pyridinyl)thio]-1-(hexahydro-1H-azepin-1-yl)ethanone1095492-84-42-[(5-Aminopyridin-2-yl)sulfanyl]-1-(azepan-1-yl)ethan-1-one
Database identifiers
- CAS
1095492-84-4- PubChem CID
- 43301477
- DTXSID
DTXSID301165549
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 84.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 267
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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