({2-[(carbamothioylamino)imino]ethylidene}amino)thiourea

• ChemBase ID: 138366
• Molecular Formular: C4H8N6S2
• Molecular Mass: 204.27652
• Monoisotopic Mass: 204.02518629
• SMILES: C(=N\NC(=S)N)/C=N/NC(=S)N
• Canonical SMILES: NC(=S)N/N=C/C=N/NC(=S)N
• InChI: InChI=1S/C4H8N6S2/c5-3(11)9-7-1-2-8-10-4(6)12/h1-2H,(H3,5,9,11)(H3,6,10,12)
• InChIKey: BZKLDUBXTMDNMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({2-[(carbamothioylamino)imino]ethylidene}amino)thiourea
• IUPAC Traditional name: {2-[(carbamothioylamino)imino]ethylidene}aminothiourea
• Synonyms: Glyoxal dithiosemicarbazone; 乙二醛二(缩氨基硫脲)

Database IDs

• CAS Number: 1072-12-4
• MDL Number: MFCD00010026
• PubChem SID: 162232622
• PubChem CID: 9554798

CALCULATED PROPERTIES

• Acid pKa: 11.381325
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): -0.044647105
• LogD (pH = 7.4): -0.04453255
• Log P: -0.044526115
• Molar Refractivity: 55.7426 cm^3
• Polarizability: 20.98714 Å^3
• Polar Surface Area: 100.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C4H8N6S2