1-amino-3-octylthiourea

• ChemBase ID: 52175
• Molecular Formular: C9H21N3S
• Molecular Mass: 203.34814
• Monoisotopic Mass: 203.14561869
• SMILES: NNC(=S)NCCCCCCCC
• Canonical SMILES: CCCCCCCCNC(=S)NN
• InChI: InChI=1S/C9H21N3S/c1-2-3-4-5-6-7-8-11-9(13)12-10/h2-8,10H2,1H3,(H2,11,12,13)
• InChIKey: HIVORGQURSSTBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-octylthiourea
• IUPAC Traditional name: 1-amino-3-octylthiourea
• Synonyms: 4-Octyl-3-thiosemicarbazide

Database IDs

• CAS Number: 13207-36-8
• MDL Number: MFCD00041382
• PubChem SID: 162056938
• PubChem CID: 2760251

CALCULATED PROPERTIES

• Acid pKa: 14.007449
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.5458004
• LogD (pH = 7.4): 2.5552874
• Log P: 2.5554097
• Molar Refractivity: 62.7919 cm^3
• Polarizability: 24.460817 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-49°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false