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

• ChemBase ID: 52251
• Molecular Formular: C4H9N3S
• Molecular Mass: 131.19936
• Monoisotopic Mass: 131.0517183
• SMILES: NNC(=S)NCC=C
• Canonical SMILES: NNC(=S)NCC=C
• InChI: InChI=1S/C4H9N3S/c1-2-3-6-4(8)7-5/h2H,1,3,5H2,(H2,6,7,8)
• InChIKey: CZLPCLANGIXFIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(prop-2-en-1-yl)thiourea; 3-amino-1-(prop-2-en-1-yl)thiourea
• IUPAC Traditional name: 1-amino-3-(prop-2-en-1-yl)thiourea; 3-amino-1-(prop-2-en-1-yl)thiourea
• Synonyms: ALLYL THIOSEMICARBAZIDE; 4-Allyl-3-thiosemicarbazide

Database IDs

• CAS Number: 3766-55-0
• EC Number: 223-186-7
• MDL Number: MFCD00007619
• PubChem SID: 162057014
• PubChem CID: 1551250

CALCULATED PROPERTIES

• Acid pKa: 13.8982935
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 0.17489098
• LogD (pH = 7.4): 0.18436365
• Log P: 0.18448591
• Molar Refractivity: 39.677 cm^3
• Polarizability: 14.997867 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-96°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: VT3000000
• TSCA Listed: false

DETAILS

MP Biomedicals - 05220206

MP Biomedicals Rare Chemical collection