{thiophen-2-yl[(thiophen-2-ylmethylidene)amino]methyl}(thiophen-2-ylmethylidene)amine

• ChemBase ID: 151866
• Molecular Formular: C15H12N2S3
• Molecular Mass: 316.46418
• Monoisotopic Mass: 316.01626139
• SMILES: c1csc(c1)/C=N/C(/N=C/c1sccc1)c1sccc1
• Canonical SMILES: c1csc(c1)C(/N=C/c1cccs1)/N=C/c1cccs1
• InChI: InChI=1S/C15H12N2S3/c1-4-12(18-7-1)10-16-15(14-6-3-9-20-14)17-11-13-5-2-8-19-13/h1-11,15H
• InChIKey: JFBOACJJWSHXAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {thiophen-2-yl[(thiophen-2-ylmethylidene)amino]methyl}(thiophen-2-ylmethylidene)amine
• IUPAC Traditional name: {thiophen-2-yl[(thiophen-2-ylmethylidene)amino]methyl}(thiophen-2-ylmethylidene)amine
• Synonyms: 2-Thienyl-N,N-bis(2-thienylmethylene)methanediamine; 2-噻吩基-N,N-双(2-噻吩亚甲基)甲烷二氨

Database IDs

• CAS Number: 314280-18-7
• MDL Number: MFCD00686899
• PubChem SID: 162246012; 24880446
• PubChem CID: 9591311

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.4616365
• LogD (pH = 7.4): 5.461642
• Log P: 5.461642
• Molar Refractivity: 87.2425 cm^3
• Polarizability: 32.452904 Å^3
• Polar Surface Area: 24.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 111-115 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H12N2S3

DETAILS

Sigma Aldrich - 568457

Packaging
1 g in glass bottle