[3-(4,6-dimethylpyrimidin-2-yl)carbamimidamido]thiourea

• ChemBase ID: 60806
• Molecular Formular: C8H13N7S
• Molecular Mass: 239.30072
• Monoisotopic Mass: 239.09531445
• SMILES: c1(NC(=N)NNC(=S)N)nc(cc(n1)C)C
• Canonical SMILES: N=C(Nc1nc(C)cc(n1)C)NNC(=S)N
• InChI: InChI=1S/C8H13N7S/c1-4-3-5(2)12-8(11-4)13-6(9)14-15-7(10)16/h3H,1-2H3,(H3,10,15,16)(H3,9,11,12,13,14)
• InChIKey: MYEZCWVUSHVXOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4,6-dimethylpyrimidin-2-yl)carbamimidamido]thiourea
• IUPAC Traditional name: 3-(4,6-dimethylpyrimidin-2-yl)carbamimidamidothiourea
• Synonyms: 2-[[(4,6-Dimethylpyrimidin-2-yl)amino](imino)-methyl]hydrazinecarbothioamide

Database IDs

• MDL Number: MFCD19103532
• PubChem SID: 162026547
• PubChem CID: 50878112

CALCULATED PROPERTIES

• Acid pKa: 13.763065
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -1.4384235
• LogD (pH = 7.4): -0.13886578
• Log P: -0.003037155
• Molar Refractivity: 88.0114 cm^3
• Polarizability: 24.482239 Å^3
• Polar Surface Area: 111.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false