1,3-dipropylthiourea

• ChemBase ID: 86968
• Molecular Formular: C7H16N2S
• Molecular Mass: 160.28034
• Monoisotopic Mass: 160.10341952
• SMILES: S=C(NCCC)NCCC
• Canonical SMILES: CCCNC(=S)NCCC
• InChI: InChI=1S/C7H16N2S/c1-3-5-8-7(10)9-6-4-2/h3-6H2,1-2H3,(H2,8,9,10)
• InChIKey: AUXGIIVHLRLBSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dipropylthiourea
• IUPAC Traditional name: 1,3-dipropylthiourea
• Synonyms: N,N'-Di-n-propylthiourea; N,N'-dipropylthiourea; N,N'-DI-n-PROPYL THIOUREA; N,N'-二正丙基硫脲

Database IDs

• CAS Number: 26536-60-7
• MDL Number: MFCD00014467
• PubChem SID: 162074084
• PubChem CID: 2801214

CALCULATED PROPERTIES

• Acid pKa: 14.341853
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.7320485
• LogD (pH = 7.4): 1.7320485
• Log P: 1.7320485
• Molar Refractivity: 49.4721 cm^3
• Polarizability: 19.347574 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-71°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05223739

MP Biomedicals Rare Chemical collection