CID 72179205
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Basic information
- CAS
879617-01-3- Standard SMILES
CCc1cc2c3c(c1)C(=NNC(N)=S)C(=O)N3C(C)(C)C=C2C- InChIKey
RVNKWJJYDMZLDM-UHFFFAOYSA-N- Molecular formula
- C17H20N4OS
- Average molar mass
- 328.4 g/mol
- Monoisotopic mass
- 328.13578245
Names & identifiers
- Preferred name
- CID 72179205
- IUPAC
- [(6-ethyl-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene)amino]thiourea
- English name
- (1E)-8-Ethyl-4,4,6-trimethyl-4H-pyrrolo[3,2,1-ij]-quinoline-1,2-dione 1-thiosemicarbazone
- Molecular formula
- C17H20N4OS
- Molecular weight
- 328.43
Names & synonyms
ZINC04737128(1E)-8-Ethyl-4,4,6-trimethyl-4H-pyrrolo[3,2,1-ij]-quinoline-1,2-dione 1-thiosemicarbazoneHydrazinecarbothioamide, 2-(8-ethyl-4,4,6-trimethyl-2-oxo-4H-pyrrolo[3,2,1-ij]quinolin-1(2H)-ylidene)-(2Z)-2-(8-ethyl-4,4,6-trimethyl-2-oxo-4H-pyrrolo[3,2,1-ij]quinolin-1(2H)-ylidene)hydrazinecarbothioamide
Database identifiers
- CAS
879617-01-3- PubChem CID
- 72179205
Properties
Computed structural propertiesFilling in
- XLogP
- 2.9
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 610
Physicochemical properties
- Boiling point
- 495.696 · 495.696±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.337 · 1.337±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.801 · 9.801±0.40(predicted)
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_class
- IRRITANT
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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