S-Benzylisothiouronium pantothenate

Base Information

• Chemical Name: S-Benzylisothiouronium pantothenate
• CAS No.: 63680-25-1
• Molecular Formula: C17H27N3O5S
• Molecular Weight: 385.4784
• DSSTox Substance ID: DTXSID00979929

Synonyms:63680-25-1;S-Benzylisothiouronium pantothenate;USAF NO-1;Pseudourea, 2-thio-, S-benzyl-, pantothenate;Pseudourea, 2-benzyl-2-thio-, hydrogen pantothenate;DTXSID00979929;N-(1,2,4-Trihydroxy-3,3-dimethylbutylidene)-beta-alanine--benzyl carbamimidothioate (1/1)

Chemical Property of S-Benzylisothiouronium pantothenate

Chemical Property:

• Vapor Pressure: 1.84E-14mmHg at 25°C
• Boiling Point: 551.5°Cat760mmHg
• Flash Point: 287.3°C
• Density: g/cm³
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 385.16714214
• Heavy Atom Count: 26
• Complexity: 369

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O.C1=CC=C(C=C1)CSC(=N)N
• Isomeric SMILES: CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O.C1=CC=C(C=C1)CSC(=N)N

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