(5-chloro-2,1,3-benzothiadiazol-4-yl)thiourea

• ChemBase ID: 164130
• Molecular Formular: C7H5ClN4S2
• Molecular Mass: 244.7244
• Monoisotopic Mass: 243.96441586
• SMILES: c1(c(ccc2c1nsn2)Cl)NC(=S)N
• Canonical SMILES: NC(=S)Nc1c(Cl)ccc2c1nsn2
• InChI: InChI=1S/C7H5ClN4S2/c8-3-1-2-4-6(12-14-11-4)5(3)10-7(9)13/h1-2H,(H3,9,10,13)
• InChIKey: HDSZYIYKDOIGFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-2,1,3-benzothiadiazol-4-yl)thiourea
• IUPAC Traditional name: 5-chloro-2,1,3-benzothiadiazol-4-ylthiourea
• Synonyms: (5-Chloro-2,1,3-benzothiadiazol-4-yl)-thiourea; N-(5-Chloro-2,1,3-benzothiadiazol-4-yl)-thiourea

Database IDs

• CAS Number: 51323-05-8
• PubChem SID: 162258265
• PubChem CID: 34175626

CALCULATED PROPERTIES

• Acid pKa: 9.004833
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5148249
• LogD (pH = 7.4): 2.504835
• Log P: 2.5149539
• Molar Refractivity: 62.8758 cm^3
• Polarizability: 24.235397 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Orange Solid

DETAILS

Toronto Research Chemicals - C364995

Tizanidine (T449500) impurity.

REFERENCES

• Reddy, G. et al.; Anal. Chem. 7, 586 (2008)