Basic information
- CAS
636-26-0- Standard SMILES
Cc1c[nH]c(=S)[nH]c1=O- InChIKey
ZLAQATDNGLKIEV-UHFFFAOYSA-N- Molecular formula
- C5H6N2OS
- Average molar mass
- 142.18 g/mol
- Monoisotopic mass
- 142.02008381
Overview
5-methyl-2-thiouracil is a white crystalline solid. (NTP, 1992)
Names & identifiers
- Preferred name
- 2-Thiothymine
- IUPAC
- 5-methyl-2-sulfanylidene-1H-pyrimidin-4-one
- English name
- 4-Hydroxy-5-methyl-2-mercaptopyrimidine
- Molecular formula
- C5H6N2OS
- Molecular weight
- 142.18
Names & synonyms
Show more names
Database identifiers
- CAS
636-26-0- PubChem CID
- 720471
- DTXSID
DTXSID9025665- ChEMBL
CHEMBL3186154- EC Number
- 622-152-2
- Nikkaji
- J101.276B
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 73.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 197
Experimental & physicochemical properties
Physicochemical properties
- Melting point
- 283 · 283-286°C
- Density
- 1.36 · 1.36
- refractive index
- 1.643 · 1.6430 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 7.71 · pKa 7.71 (Uncertain)
- color
- White to Almost white
- Water Solubility
- 509 mg/L · 509mg/L(25 ºC)
- BRN
- 120488 · 120488
- Stability
- Stable but may be heat or light sensitive. Incompatible with strong oxidizing agents.
- InChI
- InChI=1S/C5H6N2OS/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
- InChIKey
- ZLAQATDNGLKIEV-UHFFFAOYSA-N
- SMILES
- C1(=S)NC=C(C)C(=O)N1
- CAS DataBase Reference
- 636 · 636-26-0(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- NIST Chemistry Reference
- 4 · 4(1H)-pyrimidinone, 2,3-dihydro-5-methyl-2-thioxo-(636-26-0)
- EPA Substance Registry System
- 5 · 5-Methyl-2-thiouracil (636-26-0)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- Hazard Codes
- Xi
- Risk Statements
- 22 · 22-40-36/37/38
- Safety Statements
- 22 · 22-36/37-26
- RTECS
- 2108500 · XP2108500
- TSCA
- TSCA listed
- HS Code
- 2933599590 · 2933599590
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (91.1%): 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Safety & protection
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you spill this chemical, dampen the solid spill material with 5% ammonium hydroxide, then transfer the dampened material to a suitable container. Use absorbent paper dampened with 5% ammonium hydroxide to pick up any remaining material. Your contaminated clothing and the absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Wash all contaminated surfaces with 5% ammonium hydroxide followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
Safety data
- tsca
- TSCA listed
- rtecs
- XP2108500
- hs_code
- 2933599590
- risk_code
- 22-40-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 22-36/37-26
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Uses & manufacturing
Applications
Uses4-Hydroxy-5-methyl-2-mercaptopyrimidine is used as antithyroid drug.
General DescriptionWhite crystalline solid.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers76 total
Related reactions
Compound notes
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