1,3-dihexylthiourea

• ChemBase ID: 86966
• Molecular Formular: C13H28N2S
• Molecular Mass: 244.43982
• Monoisotopic Mass: 244.19731991
• SMILES: S=C(NCCCCCC)NCCCCCC
• Canonical SMILES: CCCCCCNC(=S)NCCCCCC
• InChI: InChI=1S/C13H28N2S/c1-3-5-7-9-11-14-13(16)15-12-10-8-6-4-2/h3-12H2,1-2H3,(H2,14,15,16)
• InChIKey: CYYJFWJNIQDCLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dihexylthiourea
• IUPAC Traditional name: 1,3-dihexylthiourea
• Synonyms: N,N'-dihexylthiourea

Database IDs

• CAS Number: 21071-28-3
• MDL Number: MFCD00014468
• PubChem SID: 162074082
• PubChem CID: 2801208

CALCULATED PROPERTIES

• Acid pKa: 12.412415
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 4.399458
• LogD (pH = 7.4): 4.399454
• Log P: 4.3994603
• Molar Refractivity: 77.0781 cm^3
• Polarizability: 30.425642 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%