Basic information
- CAS
40701-84-6- Standard SMILES
Cc1ncc(CSC(=N)N)c(CO)c1O.Cl.Cl- InChIKey
ZQTBDCAMFNQZTM-UHFFFAOYSA-N- Molecular formula
- C9H15Cl2N3O2S
- Average molar mass
- 300.2 g/mol
- Monoisotopic mass
- 299.0262033
Names & identifiers
- Preferred name
- Pseudourea, 2-((5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridyl)methyl)-2-thio-, dihydrochloride
- IUPAC
- [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl carbamimidothioate;dihydrochloride
Names & synonyms
40701-84-62-((5-Hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridyl)methyl)-2-thiopseudourea dihydrochloridePseudourea, 2-((5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridyl)methyl)-2-thio-, dihydrochlorideDTXSID80193686Carbamimidothioic acid, (5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl)methyl ester, 2HClRefChem:375704DTXCID20116177[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl carbamimidothioate--hydrogen chloride (1/2)
Database identifiers
- CAS
40701-84-6- PubChem CID
- 218474
- DTXSID
DTXSID80193686
Properties
Computed structural properties
- Topological polar surface area
- 129 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 227
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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