2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 69381
• Molecular Formular: C4H4N2OS
• Molecular Mass: 128.15236
• Monoisotopic Mass: 128.00443376
• SMILES: [nH]1c(=S)[nH]c(=O)cc1
• Canonical SMILES: O=c1cc[nH]c(=S)[nH]1
• InChI: InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
• InChIKey: ZEMGGZBWXRYJHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: thiouracil
• Synonyms: 2-Thiouracil; 4-Hydroxy-2-mercaptopyrimidine; 2-Thiouracil; Thiouracil; 4-羟基-2-巯基嘧啶; 2-硫脲嘧啶; 2-硫代尿嘧啶

Database IDs

• CAS Number: 141-90-2
• EC Number: 205-508-8
• MDL Number: MFCD00006039
• Beilstein Number: 112227
• Merck Index: 149366
• PubChem SID: 24900470; 24870611; 162035107
• PubChem CID: 1269845
• CHEBI ID: 348530
• CHEMBL: 345768
• Chemspider ID: 1066108
• KEGG ID: C19304
• MeSH Name: Thiouracil
• Unique Ingredient Identifier: 59X161SCYL
• Wikipedia Title: Thiouracil

CALCULATED PROPERTIES

• Acid pKa: 8.107404
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.03351967
• LogD (pH = 7.4): -0.042238142
• Log P: 0.034578584
• Molar Refractivity: 33.9602 cm^3
• Polarizability: 12.921138 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); >300°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: YR1575000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281; P281-P201-P202-P308+P313-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Storage Temperature: 2-8°C

Pharmacology Properties

• Target: Others

Product Information

• Purity: ≥98.0% (HPLC); ≥99%; 95+%; 97%; 98%
• Grade: VETRANAL™, analytical standard
• Salt Data: Free Base
• Empirical Formula (Hill Notation): C4H4N2OS

DETAILS

Sigma Aldrich - T7750

包装
1 kg in poly bottle
25, 100, 250 g in poly bottle

Sigma Aldrich - 31744

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 46952

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC