1,3-bis[(1,3-benzothiazol-2-ylsulfanyl)methyl]urea

• ChemBase ID: 108435
• Molecular Formular: C17H14N4OS4
• Molecular Mass: 418.57926
• Monoisotopic Mass: 418.00504509
• SMILES: O=C(NCSc1nc2c(s1)cccc2)NCSc1nc2c(s1)cccc2
• Canonical SMILES: O=C(NCSc1nc2c(s1)cccc2)NCSc1nc2c(s1)cccc2
• InChI: InChI=1S/C17H14N4OS4/c22-15(18-9-23-16-20-11-5-1-3-7-13(11)25-16)19-10-24-17-21-12-6-2-4-8-14(12)26-17/h1-8H,9-10H2,(H2,18,19,22)
• InChIKey: WYHIYIVTCWNVCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[(1,3-benzothiazol-2-ylsulfanyl)methyl]urea
• IUPAC Traditional name: 1,3-bis[(1,3-benzothiazol-2-ylsulfanyl)methyl]urea
• Synonyms: 1,3-bis(2-BENZOTHIAZOLYL-MERCAPTOMETHYL) UREA TECHNICAL GRADE

Database IDs

• CAS Number: 95-35-2
• EC Number: 202-412-8
• PubChem SID: 162094143
• PubChem CID: 66766

CALCULATED PROPERTIES

• Acid pKa: 13.879212
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.883034
• LogD (pH = 7.4): 4.88306
• Log P: 4.8830605
• Molar Refractivity: 108.0076 cm^3
• Polarizability: 44.535988 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: YS2000000

Product Information

• Grade: TECHNICAL

DETAILS

MP Biomedicals - 05207342

MP Biomedicals Rare Chemical collection