Basic information
- CAS
59045-41-9- Standard SMILES
Cn1c(=O)[nH]c(=S)[nH]c1=O- InChIKey
DRAPHBPHAQWXOK-UHFFFAOYSA-N- Molecular formula
- C4H5N3O2S
- Average molar mass
- 159.17 g/mol
- Monoisotopic mass
- 159.01024758
Names & identifiers
- Preferred name
- 3-Methyl-6-thioxo-1,3,5-triazinane-2,4-dione
- IUPAC
- 3-methyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione
- English name
- 1,3,5-Triazine-2,4(1H,3H)-dione,dihydro-3-methyl-6-thioxo-(9CI)
- Molecular formula
- C4H5N3O2S
- Molecular weight
- 159.17
Names & synonyms
3-Methyl-6-thioxo-1,3,5-triazinane-2,4-dione59045-41-93-METHYL-6-SULFANYLIDENE-1,3,5-TRIAZINANE-2,4-DIONE3-methyl-6-sulfanyl-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-dioneSCHEMBL11257499JCA04541MFCD24559151H68142EN300-6499299Z15091772096-mercapto-3-methyl-1,3,5-triazine-2,4(1H,3H)-dione1,3,5-Triazine-2,4(1H,3H)-dione, dihydro-3-methyl-6-thioxo-
Show more names
1,3,5-Triazine-2,4(1H,3H)-dione,dihydro-3-methyl-6-thioxo-(9CI)
Database identifiers
- CAS
59045-41-9- PubChem CID
- 45092663
- Nikkaji
- J465.689J
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 93.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 195
Physicochemical properties
- Density
- 1.62 · 1.62±0.1 g/cm3(Predicted)
- pka
- 3.03 · 3.03±0.20(Predicted)
Chemistry & industry
Suppliers2 total
CHEMSTEP[email protected]
宝欧信特生物科技（苏州）有限公司51288865780 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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