1,3-bis[(1E)-(dimethylamino)methylidene]thiourea

• ChemBase ID: 42556
• Molecular Formular: C7H14N4S
• Molecular Mass: 186.27786
• Monoisotopic Mass: 186.09391747
• SMILES: N(=C\N(C)C)/C(=S)/N=C/N(C)C
• Canonical SMILES: CN(/C=N/C(=S)/N=C/N(C)C)C
• InChI: InChI=1S/C7H14N4S/c1-10(2)5-8-7(12)9-6-11(3)4/h5-6H,1-4H3/b8-5+,9-6+
• InChIKey: XZJKOXKEGOLKDB-XVYDYJIPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[(1E)-(dimethylamino)methylidene]thiourea; 1,3-bis[(dimethylamino)methylidene]thiourea
• IUPAC Traditional name: 1,3-bis[(1E)-(dimethylamino)methylidene]thiourea; 1,3-bis[(dimethylamino)methylidene]thiourea
• Synonyms: N,N'-Bis[(dimethylamino)methylene]thiourea; 1,3-Bis[(dimethylamino)methylidene]thiourea; 1,3-Bis[(dimethylamino)methylene]thiourea

Database IDs

• CAS Number: 121876-98-0
• MDL Number: MFCD00173502
• PubChem SID: 162047319
• PubChem CID: 9613849

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.279836
• LogD (pH = 7.4): -0.27952835
• Log P: -0.27952445
• Molar Refractivity: 55.3813 cm^3
• Polarizability: 20.814285 Å^3
• Polar Surface Area: 31.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189 °C; 187-189°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%