3-aminobut-2-enethioamide

• ChemBase ID: 135504
• Molecular Formular: C4H8N2S
• Molecular Mass: 116.18472
• Monoisotopic Mass: 116.04081927
• SMILES: C/C(=C/C(=S)N)/N
• Canonical SMILES: C/C(=C/C(=S)N)/N
• InChI: InChI=1S/C4H8N2S/c1-3(5)2-4(6)7/h2H,5H2,1H3,(H2,6,7)
• InChIKey: IJUDUPSHUGIGMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminobut-2-enethioamide
• IUPAC Traditional name: 3-aminobut-2-enethioamide
• Synonyms: 3-Amino-2-butenethioamide; 3-氨基-2-丁烯硫代酰胺

Database IDs

• CAS Number: 62069-87-8
• MDL Number: MFCD00012109
• PubChem SID: 162229778
• PubChem CID: 6385009

CALCULATED PROPERTIES

• Acid pKa: 12.96178
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.723056
• LogD (pH = 7.4): -0.5422487
• Log P: -0.5393797
• Molar Refractivity: 36.5588 cm^3
• Polarizability: 13.571998 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-138 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: CH3C(NH2)=CHCSNH2