Basic information
- CAS
1004-40-6- Standard SMILES
Nc1cc(=O)[nH]c(=S)[nH]1- InChIKey
YFYYRKDBDBILSD-UHFFFAOYSA-N- Molecular formula
- C4H5N3OS
- Average molar mass
- 143.17 g/mol
- Monoisotopic mass
- 143.01533297
Names & identifiers
- Preferred name
- 6-Amino-2-thiouracil
- IUPAC
- 6-amino-2-sulfanylidene-1H-pyrimidin-4-one
- English name
- 6-Aminothiouracil
- Molecular formula
- C4H5N3OS
- Molecular weight
- 143.17
Names & synonyms
1004-40-66-Amino-2-thiouracil6-AminothiouracilDTXSID20873591RefChem:104182DTXCID00875533213-722-86-Amino-4-hydroxy-2-mercaptopyrimidine6-amino-2-mercaptopyrimidin-4-ol4-Amino-6-hydroxy-2-mercaptopyrimidine6-amino-2-sulfanylpyrimidin-4-ol4-Amino-2-thiouracil
Show more names
NSC 1587NSC 202018NSC 321193NSC 321194AURORA 13795
AB 482-Thio-6-aminouracil6-amino-2-thioxo-2,3-dihydropyrimidin-4(1H)-one106651-79-0MFCD000523844(1H)-Pyrimidinone, 6-amino-2,3-dihydro-2-thioxo-2-Mercapto-6-aminouracil6-amino-2,3-dihydro-2-thioxo-4(1H)-Pyrimidinone
Database identifiers
- CAS
1004-40-6- PubChem CID
- 1201441
- DTXSID
DTXSID20873591- ChEMBL
CHEMBL47922- EC Number
- 213-722-8
- Nikkaji
- J27.915C
Properties
Computed structural properties
- XLogP
- -1
- Topological polar surface area
- 99.2 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 198
Physicochemical properties
- Melting point
- 300 C · >300C (dec.)
- Boiling point
- 246.5 °C · 246.5°C
- Density
- 1.397 · 1.397 (estimate)
- refractive index
- 1.749 · 1.7490 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- crystalline solid
- pka
- 7.92 · 7.92±0.20(Predicted)
- color
- Off-white
- Water Solubility
- 256.3 mg/L · 256.3mg/L(25 ºC)
- InChI
- InChI=1S/C4H5N3OS/c5-2-1-3(8)7-4(9)6-2/h1H,(H4,5,6,7,8,9)
- InChIKey
- YFYYRKDBDBILSD-UHFFFAOYSA-N
- SMILES
- C1(=S)NC(N)=CC(=O)N1
- CAS DataBase Reference
- 1004 · 1004-40-6(CAS DataBase Reference)
- NIST Chemistry Reference
- 6 · Uracil, 6-amino-2-thio-(1004-40-6)
Safety & regulation
Safety data
- tsca
- TSCA listed
- rtecs
- UW0495000
- hs_code
- 2933599590
- Toxicity
- LD50 ipr-mus: 370 mg/kg ARZNAD 31,1713,81
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P271-P261-P280
Chemistry & industry
Uses & manufacturing
General Manufacturing Information4(1H)-Pyrimidinone, 6-amino-2,3-dihydro-2-thioxo-: INACTIVE
Applications
UsesLAbelled derivative of 6-Amino-2-thiouracil as novel, potent, and selective A3 adenosine receptor antagonists.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Related reactions
2 records
Compound notes
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