heptylthiourea

• ChemBase ID: 52124
• Molecular Formular: C8H18N2S
• Molecular Mass: 174.30692
• Monoisotopic Mass: 174.11906959
• SMILES: N(C(=S)N)CCCCCCC
• Canonical SMILES: CCCCCCCNC(=S)N
• InChI: InChI=1S/C8H18N2S/c1-2-3-4-5-6-7-10-8(9)11/h2-7H2,1H3,(H3,9,10,11)
• InChIKey: WNIKJRCOHYDZLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptylthiourea
• IUPAC Traditional name: heptylthiourea
• Synonyms: 1-Heptyl-2-thiourea

Database IDs

• CAS Number: 3098-03-1
• MDL Number: MFCD00060472
• PubChem SID: 162056887
• PubChem CID: 2759263

CALCULATED PROPERTIES

• Acid pKa: 13.191987
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.4073157
• LogD (pH = 7.4): 2.4073153
• Log P: 2.4073167
• Molar Refractivity: 53.7068 cm^3
• Polarizability: 21.193058 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false