2-Thiothymine

HCID 720471

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

636-26-05-METHYL-2-THIOURACIL2-ThiothymineThymine, 2-thio-5-methyl-2-sulfanylidene-1H-pyrimidin-4-oneDTXSID9025665DTXCID505665RefChem:4838054-Hydroxy-5-methyl-2-mercaptopyrimidineThiothymine2-Mercapto-5-methylpyrimidin-4-olUracil, 5-methyl-2-thio-
Show more names
2-thio-thymin5-Methyl-2-thiouracil>
4(1H)-Pyrimidinone, 2,3-dihydro-5-methyl-2-thioxo-5-methyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one5-methyl-2-sulfanylpyrimidin-4-ol4(1H)-Pyrimidinone,2,3-dihydro-5-methyl-2-thioxo-4-Hydroxy-2-mercapto-5-methylpyrimidineNSC9377MFCD000097775-Methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

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

Experimental & physicochemical properties

Solubilityless than 1 mg/mL at 73 °F (NTP, 1992)
Melting Point541 to 547 °F (NTP, 1992)
Physical Description5-methyl-2-thiouracil is a white crystalline solid. (NTP, 1992)

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)

Safety & regulation

GHS classification

GHS Classification · 4 items

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

Fire HazardsFlash point data for this compound are not available. It is probably combustible. (NTP, 1992)
Reactive GroupAmides and Imides
Reactivity Profile5-METHYL-2-THIOURACIL is heat sensitive and may be light sensitive.
Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesSkin Irrit. 2 (91.1%)

Safety & protection

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 item

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 · 1 item

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) · 1 item

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

Chemistry & industry

Uses & manufacturing

General Manufacturing Information4(1H)-Pyrimidinone, 2,3-dihydro-5-methyl-2-thioxo-: INACTIVE

Applications

Uses4-Hydroxy-5-methyl-2-mercaptopyrimidine is used as antithyroid drug.

General DescriptionWhite crystalline solid.

Suppliers76 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海埃逸科技有限公司13916181326 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
PharmOrgSyn Laboratories Co., Ltd.+86-021-38228826 +86-13916602830 · [email protected]

Related reactions

6 records

Compound notes

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