Hydrazinecarbothioamide, 2-(2-methyl-4-oxo-1(4H)-naphthalenylidene)-
Basic information
- CAS
54892-67-0- Standard SMILES
Cc1cc(N=NC(N)=S)c2ccccc2c1O- InChIKey
PTRIIJMOPJBWFC-UHFFFAOYSA-N- Molecular formula
- C12H11N3OS
- Average molar mass
- 245.3 g/mol
- Monoisotopic mass
- 245.06228316
Names & identifiers
- Preferred name
- Hydrazinecarbothioamide, 2-(2-methyl-4-oxo-1(4H)-naphthalenylidene)-
- IUPAC
- (4-hydroxy-3-methylnaphthalen-1-yl)iminothiourea
- English name
- 2-Methyl-4-thiosemicarbazono-1(4H)-naphthalenone
- Molecular formula
- C12H11N3OS
- Molecular weight
- 245.3
Names & synonyms
RTI1205-1-154892-67-0(4E)-2-Methylnaphthoquinone 4-thiosemicarbazoneNSC18340NSC 1834063690-21-1BRN 33072032-Methyl-1,4-naphthoquinone-1-thiosemicarbazoneHydrazinecarbothioamide, 2-(2-methyl-4-oxo-1(4H)-naphthalenylidene)-4-07-00-02430 (Beilstein Handbook Reference)DTXSID70979991NSC-18340
Show more names
2-Methyl-4-thiosemicarbazono-1(4H)-naphthalenone2-methyl-[1,4]naphthoquinone-mono thiosemicarbazone
[(E)-(3-methyl-4-oxo-1-naphthylidene)amino]thiourea2-(3-Methyl-4-oxonaphthalen-1(4H)-ylidene)hydrazine-1-carboximidothioic acid
Database identifiers
- CAS
54892-67-0、63690-21-1- PubChem CID
- 3000675
- DTXSID
DTXSID70979991- Nikkaji
- J77.783H
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 321
Physicochemical properties
- Boiling point
- 412.677 · 412.677±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.362 · 1.362±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.855 · 9.855±0.40(predicted)
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Related reactions
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Compound notes
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