diaminopyrimidine-2,4-dithiol

• ChemBase ID: 148493
• Molecular Formular: C4H6N4S2
• Molecular Mass: 174.24724
• Monoisotopic Mass: 174.00338821
• SMILES: c1(c(nc(nc1S)S)N)N
• Canonical SMILES: Sc1nc(N)c(c(n1)S)N
• InChI: InChI=1S/C4H6N4S2/c5-1-2(6)7-4(10)8-3(1)9/h5H2,(H4,6,7,8,9,10)
• InChIKey: IQGYCVKWCYGVBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diaminopyrimidine-2,4-dithiol
• IUPAC Traditional name: diaminopyrimidine-2,4-dithiol
• Synonyms: 5,6-Diamino-2,4(1H,3H)-pyrimidinedithione; 4,5-Diamino-2,6-dimercaptopyrimidine; 5,6-二氨基-2,4(1H,3H)-嘧啶二硫酮; 2,4-二巯基-5,6-二氨基嘧啶

Database IDs

• CAS Number: 31295-41-7
• MDL Number: MFCD00023229
• PubChem SID: 162242668; 24893479
• PubChem CID: 1268115

CALCULATED PROPERTIES

• Acid pKa: 7.2856684
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.43915793
• LogD (pH = 7.4): 0.103371516
• Log P: 0.445999
• Molar Refractivity: 48.7157 cm^3
• Polarizability: 16.98114 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 90%
• Grade: technical grade
• Empirical Formula (Hill Notation): C4H6N4S2

DETAILS

Sigma Aldrich - D15405

Packaging
5 g in glass bottle