3-amino-1-[2-(morpholin-4-yl)ethyl]thiourea

• ChemBase ID: 52161
• Molecular Formular: C7H16N4OS
• Molecular Mass: 204.29314
• Monoisotopic Mass: 204.10448215
• SMILES: NNC(=S)NCCN1CCOCC1
• Canonical SMILES: NNC(=S)NCCN1CCOCC1
• InChI: InChI=1S/C7H16N4OS/c8-10-7(13)9-1-2-11-3-5-12-6-4-11/h1-6,8H2,(H2,9,10,13)
• InChIKey: OBGPRENQQPWJOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[2-(morpholin-4-yl)ethyl]thiourea
• IUPAC Traditional name: 3-amino-1-[2-(morpholin-4-yl)ethyl]thiourea
• Synonyms: 4-(2-Morpholinoethyl)-3-thiosemicarbazide; 4-[2-(4-Morpholino)ethyl]-3-thiosemicarbazide; 4-[2-(4-Morpholinyl)ethyl]-3-thiosemicarbazide; 3-amino-1-[2-(morpholin-4-yl)ethyl]thiourea; 1'-[2-(4-吗啉)乙基]-1-氨基硫脲

Database IDs

• CAS Number: 77644-45-2
• MDL Number: MFCD00041220
• Beilstein Number: 4733425
• PubChem SID: 162056924
• PubChem CID: 736209

CALCULATED PROPERTIES

• Acid pKa: 13.976541
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.503805
• LogD (pH = 7.4): -0.77144045
• Log P: -0.7466198
• Molar Refractivity: 57.6079 cm^3
• Polarizability: 22.252798 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C; 164-168°C; 168-170°C
• Hydrophobicity(logP): -0.725

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+%