Basic information
- CAS
4210-51-9- Standard SMILES
O=c1c2ccccc2[nH]c(=S)n1Cc1ccccn1- InChIKey
PAAOKGWSUGKWFC-UHFFFAOYSA-N- Molecular formula
- C14H11N3OS
- Average molar mass
- 269.32 g/mol
- Monoisotopic mass
- 269.06228316
Names & identifiers
- Preferred name
- 3-[(Pyridin-2-yl)methyl]-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one
- IUPAC
- 3-(pyridin-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one
Names & synonyms
422274-45-13-[(pyridin-2-yl)methyl]-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one3-((pyridin-2-yl)methyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-oneRefChem:488934850-173-93-(pyridin-2-ylmethyl)-2-thioxo-2,3-dihydroquinazolin-4(1H)-one4210-51-9STK464162ZINC169915923-(pyridin-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one3-[(Pyridin-2-yl)methyl]-2-sulfanylidene-2,3-dihydroquinazolin-4(1H)-oneMFCD02650943
Show more names
starbld0030838Oprea1_213408DTXSID90357737BDBM702963ALBB-032682XRA27445STL080846AKOS001051067
Database identifiers
- CAS
4210-51-9、422274-45-1- PubChem CID
- 866366
- DTXSID
DTXSID90357737- EC Number
- 850-173-9
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 77.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 374
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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