Basic information
- CAS
135261-88-0- Standard SMILES
O=C(CCCN1CCC2(CC1)C(=O)N(CCc1ccc(N=C=S)cc1)CN2c1ccccc1)c1ccc(F)cc1- InChIKey
UWMHXIDTSXFMCR-UHFFFAOYSA-N- Molecular formula
- C32H33FN4O2S
- Average molar mass
- 556.7 g/mol
- Monoisotopic mass
- 556.23082564
Overview
structure given in first source
Names & identifiers
- Preferred name
- N-(4-isothiocyanatophenethyl)spiperone
- IUPAC
- 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[2-(4-isothiocyanatophenyl)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
- English name
- NIPS HCL
- Molecular formula
- C32H33FN4O2S
- Molecular weight
- 556.69
Names & synonyms
NIPS135261-88-0N-(4-Isothiocyanatophenethyl)spiperoneRefChem:162168430-370-28-[4-(4-fluorophenyl)-4-oxobutyl]-3-[2-(4-isothiocyanatophenyl)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-oneN-(p-Isothiocyanatophenethyl)spiperone hydrochlorideLopac-N-140Lopac0_0008708-[3-(4-Fluorobenzoyl)propyl]-1-phenyl-3-[4-(isothiocyanato)phenethyl]-1,3,8-triazaspiro[4.5]decan-4-oneCHEMBL1257081DTXSID10928928
Show more names
NIPS HCL1,3,8-Triazaspiro[4.5]decan-4-one, 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[2-(4-isothiocyanatophenyl)ethyl]-1-phenyl-
UWMHXIDTSXFMCR-UHFFFAOYSA-NCCG-204952NCGC00015711-01N-(P-Isothiocyanatophenethyl)Spiperone HCl8-[4-(4-Fluorophenyl)-4-oxobutyl]-3-[2-(4-isothiocyanatophenyl)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-onato
Database identifiers
- CAS
135261-88-0- PubChem CID
- 196875
- DTXSID
DTXSID10928928- ChEMBL
CHEMBL1257081- EC Number
- 430-370-2
- Nikkaji
- J386.833H
Properties
Computed structural properties
- XLogP
- 7
- Topological polar surface area
- 88.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 10
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 897
Physicochemical properties
- storage temp.
- 20 °C · −20°C
- solubility
- DMSO: soluble
- color
- light tan
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationREACH registered substance: NIPS (EC: 430-370-2)
Chemistry & industry
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…