Basic information
- CAS
5545-70-0- Standard SMILES
CC(C)NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1- InChIKey
VVUBDOYIKDJQIW-UHFFFAOYSA-N- Molecular formula
- C16H23N3O2S
- Average molar mass
- 321.4 g/mol
- Monoisotopic mass
- 321.15109816
Names & identifiers
- Preferred name
- 4-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylpiperazine-1-carbothioamide
- IUPAC
- 4-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylpiperazine-1-carbothioamide
Names & synonyms
4-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylpiperazine-1-carbothioamideOprea1_594344MLS001018412CHEMBL1577492DTXSID80970792HMS1763P03HMS2644A18HTS10186STK1163944-(1,3-benzodioxol-5-ylmethyl)-N-(propan-2-yl)piperazine-1-carbothioamideAKOS001048477SMR000354633
Show more names
SR-01000118786SR-01000118786-1Z458292204-[(2H-1,3-BENZODIOXOL-5-YL)METHYL]-N-(PROPAN-2-YL)PIPERAZINE-1-CARBOTHIOAMIDE4-[(2H-1,3-Benzodioxol-5-yl)methyl]-N-(propan-2-yl)piperazine-1-carboximidothioic acid
Database identifiers
- CAS
5545-70-0- PubChem CID
- 714646
- DTXSID
DTXSID80970792- ChEMBL
CHEMBL1577492
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 69.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 386
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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