1,2,3,4-tetrahydropyrimidine-2,4-dithione

• ChemBase ID: 90273
• Molecular Formular: C4H4N2S2
• Molecular Mass: 144.21796
• Monoisotopic Mass: 143.98159014
• SMILES: [nH]1ccc(=S)[nH]c1=S
• Canonical SMILES: S=c1cc[nH]c(=S)[nH]1
• InChI: InChI=1S/C4H4N2S2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
• InChIKey: ZEQIWKHCJWRNTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydropyrimidine-2,4-dithione
• IUPAC Traditional name: 2,4-dithiouracil
• Synonyms: 2,4(1H,3H)-Pyrimidinedithione; 2,4-Dimercaptopyrimidine; Dithiouracil; 1H-Pyrimidine-2,4-dithione; 2,4-Dithiouracil; 2,4(1H,3H)-二硫基嘧啶; 2,4-二巯基嘧啶; 二硫代脲

Database IDs

• CAS Number: 2001-93-6
• EC Number: 217-894-5
• MDL Number: MFCD00006042
• PubChem SID: 162077105; 24849736
• PubChem CID: 1712448

CALCULATED PROPERTIES

• Acid pKa: 9.590462
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 0.9244133
• LogD (pH = 7.4): 0.92168766
• Log P: 0.9244482
• Molar Refractivity: 41.9511 cm^3
• Polarizability: 16.290722 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279-281 °C (dec.)(lit.)

Safety Information

• Storage Warning: Irritant/Store Cold
• RTECS: YR0175000
• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C4H4N2S2

DETAILS

Sigma Aldrich - 158461

Packaging
1, 5 g in glass bottle