5-(methylsulfanyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 85452
• Molecular Formular: C3H5N3S2
• Molecular Mass: 147.2219
• Monoisotopic Mass: 146.99248918
• SMILES: s1c(nnc1N)SC
• Canonical SMILES: CSc1nnc(s1)N
• InChI: InChI=1S/C3H5N3S2/c1-7-3-6-5-2(4)8-3/h1H3,(H2,4,5)
• InChIKey: PCLAZAJARAIGGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methylsulfanyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(methylsulfanyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 2-Amino-5-(methylthio)-1,3,4-thiadiazole; 5-(Methylthio)-1,3,4-thiadiazol-2-amine; 2-Amino-5-(methylthio)-1,3,4-thiadiazole; 5-(methylthio)-1,3,4-thiadiazol-2-amine; 2-氨基-5-甲硫基-1,3,4-噻二唑

Database IDs

• CAS Number: 5319-77-7
• MDL Number: MFCD00175752
• PubChem SID: 162072568; 24872887
• PubChem CID: 21390

CALCULATED PROPERTIES

• Acid pKa: 14.513179
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9160812
• LogD (pH = 7.4): 0.91608304
• Log P: 0.9160831
• Molar Refractivity: 37.7951 cm^3
• Polarizability: 13.380904 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-181°C; 178-181 °C(lit.)
• Partition Coefficient: 2.299

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 99%
• Empirical Formula (Hill Notation): C3H5N3S2

DETAILS

Sigma Aldrich - 494216

Packaging
5 g in glass bottle