[(E)-{[4-(dimethylamino)phenyl]methylidene}amino]thiourea

• ChemBase ID: 41072
• Molecular Formular: C10H14N4S
• Molecular Mass: 222.30996
• Monoisotopic Mass: 222.09391747
• SMILES: C(=S)(N/N=C/c1ccc(N(C)C)cc1)N
• Canonical SMILES: CN(c1ccc(cc1)/C=N/NC(=S)N)C
• InChI: InChI=1S/C10H14N4S/c1-14(2)9-5-3-8(4-6-9)7-12-13-10(11)15/h3-7H,1-2H3,(H3,11,13,15)/b12-7+
• InChIKey: MUDHKEQEBJQRRG-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(E)-{[4-(dimethylamino)phenyl]methylidene}amino]thiourea
• IUPAC Traditional name: (E)-{[4-(dimethylamino)phenyl]methylidene}aminothiourea
• Synonyms: 2-{[4-(Dimethylamino)phenyl]methylene}-1-hydrazinecarbothioamide

Database IDs

• CAS Number: 2929-81-9
• MDL Number: MFCD00276108
• PubChem SID: 162045835
• PubChem CID: 6436743

CALCULATED PROPERTIES

• Acid pKa: 11.710475
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.108922504
• LogD (pH = 7.4): 1.5746465
• Log P: 1.7733282
• Molar Refractivity: 68.6612 cm^3
• Polarizability: 25.266434 Å^3
• Polar Surface Area: 53.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%