3-amino-1-[3-(morpholin-4-yl)propyl]thiourea

• ChemBase ID: 52163
• Molecular Formular: C8H18N4OS
• Molecular Mass: 218.31972
• Monoisotopic Mass: 218.12013222
• SMILES: NNC(=S)NCCCN1CCOCC1
• Canonical SMILES: NNC(=S)NCCCN1CCOCC1
• InChI: InChI=1S/C8H18N4OS/c9-11-8(14)10-2-1-3-12-4-6-13-7-5-12/h1-7,9H2,(H2,10,11,14)
• InChIKey: CDEOWFKHBKXPIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[3-(morpholin-4-yl)propyl]thiourea
• IUPAC Traditional name: 3-amino-1-[3-(morpholin-4-yl)propyl]thiourea
• Synonyms: 4-(3-Morpholinopropyl)-3-thiosemicarbazide; 4-[3-(4-Morpholino)propyl]-3-thiosemicarbazide; 4-[3-(4-Morpholinyl)propyl]-3-thiosemicarbazide; 3-amino-1-[3-(morpholin-4-yl)propyl]thiourea; 4-[3-(4-吗啉)丙基]-3-氨基硫脲

Database IDs

• CAS Number: 32813-48-2
• EC Number: 000-000-0
• MDL Number: MFCD00023400
• Beilstein Number: 881684
• PubChem SID: 162056926
• PubChem CID: 1809200

CALCULATED PROPERTIES

• Acid pKa: 14.006403
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.0557957
• LogD (pH = 7.4): -0.79310584
• Log P: -0.6866601
• Molar Refractivity: 62.4733 cm^3
• Polarizability: 24.092777 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C; 135-137°C; 135-137°C
• Hydrophobicity(logP): -0.536

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%; 98+%