5,6-Dimethyl-2-thiouracil
Basic information
- CAS
28456-54-4- Standard SMILES
Cc1[nH]c(=S)[nH]c(=O)c1C- InChIKey
MEAKRQUSGACTFV-UHFFFAOYSA-N- Molecular formula
- C6H8N2OS
- Average molar mass
- 156.21 g/mol
- Monoisotopic mass
- 156.03573388
Names & identifiers
- Preferred name
- 5,6-Dimethyl-2-thiouracil
- IUPAC
- 5,6-dimethyl-2-sulfanylidene-1H-pyrimidin-4-one
- English name
- 5,6-Dimethyl-2-thiouracil
- Molecular formula
- C6H8N2OS
- Molecular weight
- 156.21
Names & synonyms
5,6-Dimethyl-2-thiouracil28456-54-4RefChem:528107625-291-75,6-Dimethylthiouracil5,6-dimethyl-2-sulfanylpyrimidin-4-ol5,6-dimethyl-2-sulfanylidene-1H-pyrimidin-4-one2-mercapto-5,6-dimethylpyrimidin-4(3H)-one2-mercapto-5,6-dimethylpyrimidin-4-olMFCD002694354(1H)-Pyrimidinone, 2,3-dihydro-5,6-dimethyl-2-thioxo-4-pyrimidinol, 2-mercapto-5,6-dimethyl-
Show more names
DMTU5,6-dimethyl-2-thio-uraci5,6-dimethyl-2-sulfururacil5,6-dimethyl-2-Thiouracil (Standard)
F2135-0898Uracil, 5,6-dimethyl-2-thio-NSC 60687BRN 0118811NSC606875,6-Dimethyl-4-hydroxy-2-mercaptopyrimidine5-24-07-00238 (Beilstein Handbook Reference)orb1692970
Database identifiers
- CAS
28456-54-4- PubChem CID
- 2736249
- DTXSID
DTXSID00182653- EC Number
- 625-291-7
- Nikkaji
- J96.658D
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 73.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 232
Physicochemical properties
- Melting point
- 284 · 284-288 °C(lit.)
- Density
- 1.2069 · 1.2069 (rough estimate)
- refractive index
- 1.649 · 1.6490 (estimate)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- DMSO (Slightly), Methanol (Slightly, Heated)
- form
- solid
- pka
- 7.88 · 7.88±0.25(Predicted)
- color
- White to Pale Yellow
- Water Solubility
- 1.373 g/L · 1.373g/L(25 ºC)
- InChI
- 1S/C6H8N2OS/c1-3-4(2)7-6(10)8-5(3)9/h1-2H3,(H2,7,8,9,10)
- InChIKey
- MEAKRQUSGACTFV-UHFFFAOYSA-N
- SMILES
- CC1=C(C)C(=O)NC(=S)N1
- EWG's Food Scores
- 1 · 1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- YQ9887000
- hs_code
- 2933599590
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
Chemistry & industry
Applications
Description5,6-dimethyl-2-Thiouracil is a heterocyclic building block that has been used in the synthesis of anti-HIV-1 pyrimidinones. It has also been used as an internal standard for the quantification of thyreostats, including 2-thiouracil, in bovine plasma.
Uses5,6-Dimethylthiouracil is a heterocyclic building block.
Upstream & downstream products
Downstream products
Related reactions
3 records
Compound notes
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