2-Ethyl-1-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-2-yl)-isothiourea
Basic information
- Standard SMILES
CCSC(=N)Nc1ccc2c(c1)C(=O)Nc1ccccc1N2- InChIKey
XVSIYLOFAPAHBC-UHFFFAOYSA-N- Molecular formula
- C16H16N4OS
- Average molar mass
- 312.4 g/mol
- Monoisotopic mass
- 312.10448232
Names & identifiers
- Preferred name
- 2-Ethyl-1-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-2-yl)-isothiourea
- IUPAC
- ethyl N'-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-8-yl)carbamimidothioate
Names & synonyms
SCHEMBL6298932XVSIYLOFAPAHBC-UHFFFAOYSA-N2-Ethyl-1-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-2-yl)-isothiourea
Database identifiers
- PubChem CID
- 11232204
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 442
Related reactions
1 records
Compound notes
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