Basic information
- CAS
104065-98-7- Standard SMILES
CC(C)(C)c1nc2cc(N3CCCCC3)c(N=C=S)cc2s1- InChIKey
PBIZIHYWQIESKS-UHFFFAOYSA-N- Molecular formula
- C17H21N3S2
- Average molar mass
- 331.5 g/mol
- Monoisotopic mass
- 331.11769003
Overview
structure given in first source; RN given from Toxlit 6/89
Names & identifiers
- Preferred name
- Cgi 16343
- IUPAC
- 2-tert-butyl-6-isothiocyanato-5-piperidin-1-yl-1,3-benzothiazole
Names & synonyms
Cgi 16343Cgi-16343104065-98-7DTXSID60146236RefChem:124761DTXCID60687272-tert-Butyl-6-isothiocyanato-5-(piperidin-1-yl)benzthiazole2-tert-butyl-6-isothiocyanato-5-piperidin-1-yl-1,3-benzothiazoleSCHEMBL94555832-TERT-BUTYL-6-ISOTHIOCYANATO-5-(PIPERIDIN-1-YL)-1,3-BENZOTHIAZOLEBenzothiazole, 2-(1,1-dimethylethyl)-6-isothiocyanato-5-(1-piperidinyl)-
Database identifiers
- CAS
104065-98-7- PubChem CID
- 128490
- DTXSID
DTXSID60146236
Properties
Computed structural properties
- XLogP
- 6.5
- Topological polar surface area
- 88.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 436
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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