(2-methoxy-5-nitrophenyl)thiourea

• ChemBase ID: 52141
• Molecular Formular: C8H9N3O3S
• Molecular Mass: 227.24036
• Monoisotopic Mass: 227.03646216
• SMILES: N(C(=S)N)c1c(ccc(c1)[N+](=O)[O-])OC
• Canonical SMILES: COc1ccc(cc1NC(=S)N)[N+](=O)[O-]
• InChI: InChI=1S/C8H9N3O3S/c1-14-7-3-2-5(11(12)13)4-6(7)10-8(9)15/h2-4H,1H3,(H3,9,10,15)
• InChIKey: XIOYSXKDIDOGPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxy-5-nitrophenyl)thiourea
• IUPAC Traditional name: 2-methoxy-5-nitrophenylthiourea
• Synonyms: 1-(2-Methoxy-5-nitrophenyl)-2-thiourea

Database IDs

• CAS Number: 159753-14-7
• MDL Number: MFCD00060546
• PubChem SID: 162056904
• PubChem CID: 2759603

CALCULATED PROPERTIES

• Acid pKa: 10.797815
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5495907
• LogD (pH = 7.4): 1.5494279
• Log P: 1.5495932
• Molar Refractivity: 61.3765 cm^3
• Polarizability: 22.290892 Å^3
• Polar Surface Area: 93.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false