1,3,4-thiadiazol-2-amine

• ChemBase ID: 13522
• Molecular Formular: C2H3N3S
• Molecular Mass: 101.13032
• Monoisotopic Mass: 101.00476811
• SMILES: n1nc(sc1)N
• Canonical SMILES: Nc1nncs1
• InChI: InChI=1S/C2H3N3S/c3-2-5-4-1-6-2/h1H,(H2,3,5)
• InChIKey: QUKGLNCXGVWCJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 2-amino-1,3,4-thiadiazole
• Synonyms: 1,3,4-Thiadiazol-2-ylamine; 1,3,4-Thiadiazole-2-amine; 2-Aminothiadiazole; 5-Amino-1,3,4-thiadiazole; Aminothiadiazole; NSC 4728; TF 128; 1,3,4-Thiadiazol-2-amine; 2-Amino-1,3,4-thiadiazole; 1,3,4-thiadiazol-2-amine; 2-Amino-1,3,4-thiadiazole; [1,3,4]Thiadiazol-2-ylamine; 1,3,4-噻二唑-2-胺; 2-氨基-1,3,4-噻二唑

Database IDs

• CAS Number: 4005-51-0
• EC Number: 223-657-7
• MDL Number: MFCD00003107
• Beilstein Number: 107135
• PubChem SID: 160976829; 24855666
• PubChem CID: 19909

CALCULATED PROPERTIES

• Acid pKa: 14.255751
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.39639145
• LogD (pH = 7.4): -0.3963842
• Log P: -0.39638406
• Molar Refractivity: 25.5629 cm^3
• Polarizability: 8.499011 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 184-6-184-9°C; 185-187°C; 188-191 °C (dec.)(lit.); 188-194°C; 190 - 192°C
• Hydrophobicity(logP): -0.606

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Harmful/Irritant; IRRITANT
• RTECS: XI3000000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 22-36/37/38; 22-68-63
• Safety Statements: 26-36; 36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H341-H361; H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P281-P301+P310-P321-P308+P313-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C2H3N3S

DETAILS

Sigma Aldrich - 258881

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - A630315

A thiadiazole derivative with fungacidal properties. An antitumor agent.

REFERENCES

• Lu, K. et al.: Cancer Chemother. Pharmacol., 4, 275 (1980)
• Rauckyte, T. et al.: ECOpole’04, Ksiega Konf./Proc., 139 (1980)
• Nelson, J.A. et al.: Cancer Res., 36, 1375 (1980)