4-amino-6-mercapto-1,3,5-triazin-2(5H)-one
Completing data — refresh the page later to see the latest
Basic information
- CAS
21119-81-3- Standard SMILES
Nc1nc(=O)[nH]c(=S)[nH]1- InChIKey
UJGNCAQCZPMJQF-UHFFFAOYSA-N- Molecular formula
- C3H4N4OS
- Average molar mass
- 144.16 g/mol
- Monoisotopic mass
- 144.01058194
Names & identifiers
- Preferred name
- 4-amino-6-mercapto-1,3,5-triazin-2(5H)-one
- IUPAC
- 6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-one
- English name
- 4-Amino-6-mercapto-1,3,5-triazin-2(5H)-one
- Molecular formula
- C3H4N4OS
- Molecular weight
- 144.16
Names & synonyms
4-amino-6-mercapto-1,3,5-triazin-2(5H)-one21119-81-3MFCD19103541ZINC198196671,3,5-triazin-2(5H)-one, 4-amino-6-mercapto-6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-one4-amino-6-sulfanyl-2,5-dihydro-1,3,5-triazin-2-one4-amino-6-sulfanyl-5H-1,3,5-triazin-2-oneNc1nc(S)(nH)c(=O)n1SCHEMBL11271343SCHEMBL31087484UJGNCAQCZPMJQF-UHFFFAOYSA-N
Show more names
4-Amino-6-mercapto-5H-[1,3,5]triazin-2-one1,3,5-Triazin-2(1H)-one, 4-amino-5,6-dihydro-6-thioxo-
ALBB-0170484amino6sulfanyl135triazin2(1H)oneMFCD11082859SBB083055STK397961STL4361086amino4sulfanylidene1H135triazin2oneC1(=NC(=S)NC(=O)N1)N
Database identifiers
- CAS
21119-81-3- PubChem CID
- 12220392
Properties
Computed structural propertiesFilling in
- XLogP
- -0.9
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 198
Physicochemical properties
- 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.
Safety data
- hazard_class
- IRRITANT
Related reactions
0 records
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Compound notes
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