5-Phenylthieno[2,3-d]pyrimidine-4-thiol
Basic information
- CAS
182198-89-6- Standard SMILES
S=c1[nH]cnc2scc(-c3ccccc3)c12- InChIKey
LNOFOMVIGAWPSJ-UHFFFAOYSA-N- Molecular formula
- C12H8N2S2
- Average molar mass
- 244.3 g/mol
- Monoisotopic mass
- 244.01289061
Names & identifiers
- Preferred name
- 5-Phenylthieno[2,3-d]pyrimidine-4-thiol
- IUPAC
- 5-phenyl-3H-thieno[2,3-d]pyrimidine-4-thione
- English name
- 5-Phenyl-thieno[2,3-d]pyrimidine-4-thiol
- Molecular formula
- C12H8N2S2
- Molecular weight
- 244.34
Names & synonyms
5-phenylthieno[2,3-d]pyrimidine-4-thiol5-phenylthieno(2,3-d)pyrimidine-4-thiolRefChem:537744832-111-2182198-89-65-Phenyl-thieno[2,3-d]pyrimidine-4-thiol5-phenyl-3H-thieno[2,3-d]pyrimidine-4-thione5-phenyl-3H,4H-thieno[2,3-d]pyrimidine-4-thioneF0745-09465-phenyl-3-hydrothiopheno[2,3-d]pyrimidine-4-thioneMFCD01911682MLS000562797
Show more names
THIENO[2,3-D]PYRIMIDINE-4-THIOL, 5-PHENYL-Thieno[2,3-d]pyrimidine-4(3H)-thione, 5-phenyl-
Thieno[2,3-d]pyrimidine-4(3H)-thione,5-phenyl-IFLab1_003325CHEMBL1454982HMS1421H03HMS2547J20SMSSF-0060461HHA19889SBB015346
Database identifiers
- CAS
182198-89-6- PubChem CID
- 718633
- ChEMBL
CHEMBL1454982- EC Number
- 832-111-2
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 84.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 310
Physicochemical properties
- Boiling point
- 410.7 · 410.7±47.0 °C(Predicted)
- Density
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- pka
- -0.97 · -0.97±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H312-H315-H335-H302-H332
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P264-P280-P305+P351+P338-P337+P313P-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362
- Hazard Codes
- Xi
- 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.
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H319-H312-H315-H335-H302-H332
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P264-P280-P305+P351+P338-P337+P313P-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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