N-methyl-N-(pyridin-4-yl){[methyl(pyridin-4-yl)carbamothioyl]disulfanyl}carbothioamide

• ChemBase ID: 144454
• Molecular Formular: C14H14N4S4
• Molecular Mass: 366.54776
• Monoisotopic Mass: 366.01013047
• SMILES: CN(c1ccncc1)C(=S)SSC(=S)N(C)c1ccncc1
• Canonical SMILES: CN(c1ccncc1)C(=S)SSC(=S)N(c1ccncc1)C
• InChI: InChI=1S/C14H14N4S4/c1-17(11-3-7-15-8-4-11)13(19)21-22-14(20)18(2)12-5-9-16-10-6-12/h3-10H,1-2H3
• InChIKey: PVZGPMRTEJHLMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(pyridin-4-yl){[methyl(pyridin-4-yl)carbamothioyl]disulfanyl}carbothioamide
• IUPAC Traditional name: N-methyl-N-(pyridin-4-yl){[methyl(pyridin-4-yl)carbamothioyl]disulfanyl}carbothioamide
• Synonyms: Bis[methyl-(4-pyridinyl)thiocarbamoyl] disulfide; Bis[methyl-(4-pyridinyl)thiocarbamyl] disulfide; N,N′-Dimethyl N,N′-di(4-pyridinyl)thiuram disulfide; 双[甲基-（4-吡啶基）硫代氨甲酰]二硫化物; N,N′-二甲基 N,N′-二（4-吡啶基）秋兰姆二硫化物

Database IDs

• CAS Number: 1158958-94-1
• MDL Number: MFCD19687019
• PubChem SID: 162238669
• PubChem CID: 58035955

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1966534
• LogD (pH = 7.4): 3.605895
• Log P: 3.613099
• Molar Refractivity: 104.4822 cm^3
• Polarizability: 40.872696 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-128 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Empirical Formula (Hill Notation): C14H14N4S4

DETAILS

Sigma Aldrich - 735973

General description
Precursor for the synthesis of novel switchable RAFT agents for controlled radical polymerization. Chain Transfer Agent (CTA)
Packaging
5 g in glass bottle
Legal Information
Sold for research purposes only: See sigma-aldrich.com/raftlicense Patents: WO98/01478; WO99/311444