(5-bromoquinoxalin-6-yl)thiourea

• ChemBase ID: 87185
• Molecular Formular: C9H7BrN4S
• Molecular Mass: 283.14768
• Monoisotopic Mass: 281.95747924
• SMILES: n1ccnc2c(c(ccc12)NC(=S)N)Br
• Canonical SMILES: NC(=S)Nc1ccc2c(c1Br)nccn2
• InChI: InChI=1S/C9H7BrN4S/c10-7-5(14-9(11)15)1-2-6-8(7)13-4-3-12-6/h1-4H,(H3,11,14,15)
• InChIKey: HURGDIYVXQDVMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromoquinoxalin-6-yl)thiourea
• IUPAC Traditional name: 5-bromoquinoxalin-6-ylthiourea
• Synonyms: N-(5-Bromo-6-quinoxalinyl)thiourea; (5-Bromo-6-quinoxalinyl)thiourea; 5-Bromoquinazolin-6-ylthiourea; N-(5-Bromoquinoxalin-6-yl)thiourea 98%

Database IDs

• CAS Number: 842138-74-3
• MDL Number: MFCD08445609
• PubChem SID: 162074301
• PubChem CID: 26966634

CALCULATED PROPERTIES

• Acid pKa: 9.216366
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8617753
• LogD (pH = 7.4): 1.855617
• Log P: 1.8618654
• Molar Refractivity: 66.6038 cm^3
• Polarizability: 26.317102 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B686940

5-Bromoquinazolin-6-ylthiourea is an impurity of the antiglaucoma drug, Brimonidine (B677520).

REFERENCES

• Kvapil, L. et al.: Acta Univ. Palack. Olom. Facult. Rer. Natur. Chem., 42, 19 (2003)