1-(2-hydroxyethyl)-3-(prop-2-en-1-yl)thiourea

• ChemBase ID: 52249
• Molecular Formular: C6H12N2OS
• Molecular Mass: 160.23728
• Monoisotopic Mass: 160.06703401
• SMILES: N(C(=S)NCCO)CC=C
• Canonical SMILES: OCCNC(=S)NCC=C
• InChI: InChI=1S/C6H12N2OS/c1-2-3-7-6(10)8-4-5-9/h2,9H,1,3-5H2,(H2,7,8,10)
• InChIKey: VUVPNTYTOUGMDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-3-(prop-2-en-1-yl)thiourea; 3-(2-hydroxyethyl)-1-(prop-2-en-1-yl)thiourea
• IUPAC Traditional name: 1-(2-hydroxyethyl)-3-(prop-2-en-1-yl)thiourea; 3-(2-hydroxyethyl)-1-(prop-2-en-1-yl)thiourea
• Synonyms: N-ALLYL-N'-(β-HYDROXYETHYL) THIOUREA; 1-Allyl-3-(2-hydroxyethyl)-2-thiourea; N-Allyl-N'-(2-hydroxyethyl)thiourea; N-丙烯-N'-2-羟乙基硫脲

Database IDs

• CAS Number: 105-81-7
• EC Number: 203-334-7
• MDL Number: MFCD00002838
• PubChem SID: 162057012
• PubChem CID: 2735273

CALCULATED PROPERTIES

• Acid pKa: 14.186742
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 0.014535665
• LogD (pH = 7.4): 0.014535602
• Log P: 0.0145356655
• Molar Refractivity: 46.3819 cm^3
• Polarizability: 17.866594 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-79°C; 77-79°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: YR7913000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05209307

MP Biomedicals Rare Chemical collection