(pyrimidin-2-yl)thiourea

• ChemBase ID: 91241
• Molecular Formular: C5H6N4S
• Molecular Mass: 154.19294
• Monoisotopic Mass: 154.03131721
• SMILES: n1c(nccc1)NC(=S)N
• Canonical SMILES: NC(=S)Nc1ncccn1
• InChI: InChI=1S/C5H6N4S/c6-4(10)9-5-7-2-1-3-8-5/h1-3H,(H3,6,7,8,9,10)
• InChIKey: MCCLFFQZNBEOAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pyrimidin-2-yl)thiourea
• IUPAC Traditional name: pyrimidin-2-ylthiourea
• Synonyms: 1-Pyrimidin-2-ylthiourea; N-pyrimidin-2-ylthiourea

Database IDs

• CAS Number: 31437-20-4
• MDL Number: MFCD02662218
• PubChem SID: 162077945
• PubChem CID: 2760516

CALCULATED PROPERTIES

• Acid pKa: 12.427101
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.52255195
• LogD (pH = 7.4): 0.52254987
• Log P: 0.5225559
• Molar Refractivity: 44.1989 cm^3
• Polarizability: 16.091127 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.884

Product Information

• Purity: 95+%