4-(4-Methylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
Basic information
- CAS
223694-81-3- Standard SMILES
Cc1ccc(C2NC(=S)NC3=C2C(=O)CCC3)cc1- InChIKey
CANZUVXXBXWVHC-UHFFFAOYSA-N- Molecular formula
- C15H16N2OS
- Average molar mass
- 272.4 g/mol
- Monoisotopic mass
- 272.09833431
Names & identifiers
- Preferred name
- 4-(4-Methylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
- IUPAC
- 4-(4-methylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
Names & synonyms
223694-81-34-(4-methylphenyl)-2-sulfanylidene-1,2,3,4,5,6,7,8-octahydroquinazolin-5-one4-(4-methylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one2-thioxo-4-(p-tolyl)-1,2,3,4,7,8-hexahydroquinazolin-5(6H)-oneF0581-0473MLS000683028CHEMBL1334112DTXSID201322196HMS2708L06SMSSF-0058658AKOS024585344SMR000323103
Show more names
EU-0089234SR-01000092963SR-01000092963-12-thioxo-4-(p-tolyl)-2,3,4,6,7,8-hexahydro-5(1H)-quinazolinone4-(4-Methylphenyl)-2-sulfanylidene-2,3,4,6,7,8-hexahydroquinazolin-5(1H)-one
Database identifiers
- CAS
223694-81-3- PubChem CID
- 4180738
- DTXSID
DTXSID201322196- ChEMBL
CHEMBL1334112- Nikkaji
- J1.109.421J
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 73.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 435
Experimental & physicochemical properties
Solubility9 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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