[(2-bromo-3-phenylprop-2-en-1-ylidene)amino]thiourea

• ChemBase ID: 78864
• Molecular Formular: C10H10BrN3S
• Molecular Mass: 284.1755
• Monoisotopic Mass: 282.97788034
• SMILES: N(=C\C(=C\c1ccccc1)\Br)/NC(=S)N
• Canonical SMILES: NC(=S)N/N=C/C(=C/c1ccccc1)/Br
• InChI: InChI=1S/C10H10BrN3S/c11-9(7-13-14-10(12)15)6-8-4-2-1-3-5-8/h1-7H,(H3,12,14,15)
• InChIKey: YFFZKDMAFFSNTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-bromo-3-phenylprop-2-en-1-ylidene)amino]thiourea
• IUPAC Traditional name: (2-bromo-3-phenylprop-2-en-1-ylidene)aminothiourea
• Synonyms: 2-(2-bromo-3-phenylprop-2-enylidene)hydrazine-1-carbothioamide

Database IDs

• MDL Number: MFCD00276811
• PubChem SID: 162043627
• PubChem CID: 9582092

CALCULATED PROPERTIES

• Acid pKa: 11.693655
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.5106297
• LogD (pH = 7.4): 2.5106614
• Log P: 2.5106664
• Molar Refractivity: 71.3344 cm^3
• Polarizability: 26.596922 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true