1,3-dicyclohexylthiourea

• ChemBase ID: 109668
• Molecular Formular: C13H24N2S
• Molecular Mass: 240.40806
• Monoisotopic Mass: 240.16601978
• SMILES: S=C(NC1CCCCC1)NC1CCCCC1
• Canonical SMILES: S=C(NC1CCCCC1)NC1CCCCC1
• InChI: InChI=1S/C13H24N2S/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16)
• InChIKey: KAJICSGLHKRDLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dicyclohexylthiourea
• IUPAC Traditional name: thiourea, N,N'-dicyclohexyl-
• Synonyms: N,N'-DICYCLOHEXYLTHIOUREA; N,N'-Dicyclohexylthiourea; N,N'-二环己基硫脲

Database IDs

• CAS Number: 1212-29-9
• EC Number: 214-920-7
• MDL Number: MFCD00021316
• Beilstein Number: 517587
• PubChem SID: 162096300
• PubChem CID: 727200

CALCULATED PROPERTIES

• Acid pKa: 14.168368
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.571929
• LogD (pH = 7.4): 3.5719287
• Log P: 3.571929
• Molar Refractivity: 72.9553 cm^3
• Polarizability: 28.94729 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-182°C

Safety Information

• RTECS: YS9300000
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F

Product Information

• Purity: 98+%

DETAILS

MP Biomedicals - 05212117

MP Biomedicals Rare Chemical collection