N,N-bis(propan-2-yl){[bis(propan-2-yl)carbamothioyl]disulfanyl}carbothioamide

• ChemBase ID: 145762
• Molecular Formular: C14H28N2S4
• Molecular Mass: 352.64552
• Monoisotopic Mass: 352.11353291
• SMILES: CC(C)N(C(C)C)C(=S)SSC(=S)N(C(C)C)C(C)C
• Canonical SMILES: CC(N(C(=S)SSC(=S)N(C(C)C)C(C)C)C(C)C)C
• InChI: InChI=1S/C14H28N2S4/c1-9(2)15(10(3)4)13(17)19-20-14(18)16(11(5)6)12(7)8/h9-12H,1-8H3
• InChIKey: ZUYREEAWHZRZDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-bis(propan-2-yl){[bis(propan-2-yl)carbamothioyl]disulfanyl}carbothioamide
• IUPAC Traditional name: N,N-diisopropyl(diisopropylcarbamothioyl)disulfanylcarbothioamide
• Synonyms: Bis(diisopropylthiocarbamoyl) disulfide; Tetraisopropylthiuram disulfide; 四异丙基二硫化秋兰姆; 二硫化四异丙基秋兰姆

Database IDs

• CAS Number: 4136-91-8
• MDL Number: MFCD00009860
• PubChem SID: 162239964; 24855119
• PubChem CID: 95876

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.826059
• LogD (pH = 7.4): 5.826059
• Log P: 5.826059
• Molar Refractivity: 105.9104 cm^3
• Polarizability: 41.924168 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 115-117 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: ([(CH3)2CH]2NC((S)S]2

DETAILS

Sigma Aldrich - 251232

Packaging
5 g in glass bottle