Basic information
- CAS
1450-86-8- Standard SMILES
S=c1ccnc[nH]1- InChIKey
MGAXHFMCFLLMNG-UHFFFAOYSA-N- Molecular formula
- C4H4N2S
- Average molar mass
- 112.16 g/mol
- Monoisotopic mass
- 112.00951931
Names & identifiers
- Preferred name
- 1,4-Dihydropyrimidine-4-thione
- IUPAC
- 1H-pyrimidine-6-thione
- English name
- 4(1H)-Pyrimidinethione (9CI)
- Molecular formula
- C4H4N2S
- Molecular weight
- 112.15
Names & synonyms
1,4-dihydropyrimidine-4-thioneRefChem:416794898-456-6pyrimidine-4-thiol1450-86-8Pyrimidine-4(3H)-thione4-Pyrimidinethiol133039-82-44(3H)-Pyrimidinethione1H-pyrimidine-6-thione4(1H)-Pyrimidinethione (9CI)4-thiopyrimidine
Show more names
4-mercaptopyrimidine4(1H)-Pyrimidinethione4(1H)-Pyrimidinethione (9CI) ISO 9001：2015 REACH
SCHEMBL174743MFCD00127909MFCD28369430AKOS016908479AKOS025146908GS-6212pyrimidine, 4-mercapto-CS-0045757
Database identifiers
- CAS
1450-86-8- PubChem CID
- 3978733
- EC Number
- 898-456-6
- Nikkaji
- J1.043.942F
Properties
Computed structural properties
- XLogP
- -0.8
- Topological polar surface area
- 56.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 137
Physicochemical properties
- Melting point
- 190 · 190-192 °C(Solv: water (7732-18-5))
- Boiling point
- 191.3 · 191.3±23.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 6.9 · 6.90±0.10(Predicted)
- Appearance
- Brown to reddish brown Solid
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 3 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%)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers33 total
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
咸宁深蓝生物医药研发有限公司18171815831 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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