1,3-Bis(benzothiazol-2-ylthiomethyl)urea
Basic information
- CAS
95-35-2- Standard SMILES
O=C(NCSc1nc2ccccc2s1)NCSc1nc2ccccc2s1- InChIKey
WYHIYIVTCWNVCW-UHFFFAOYSA-N- Molecular formula
- C17H14N4OS4
- Average molar mass
- 418.6 g/mol
- Monoisotopic mass
- 418.00504578
Overview
See also: Uric Acid Combination 9307 (FDA NDC: 63083-9307) (component of) ... View More ...
Names & identifiers
- Preferred name
- 1,3-Bis(benzothiazol-2-ylthiomethyl)urea
- IUPAC
- 1,3-bis(1,3-benzothiazol-2-ylsulfanylmethyl)urea
- English name
- 1,3-BIS[(2-BENZOTHIAZOYLMERCAPTO)METHYL]UREA
- Molecular formula
- C17H14N4OS4
- Molecular weight
- 418.58
Names & synonyms
95-35-21,3-Bis(benzothiazol-2-ylthiomethyl)urea1,3-Bis(2-benzothiazolemercaptomethyl)ureaEL 601,3-Bis((2-benzothiazolylthio)methyl)ureaN,N'-Bis(2-benzothiazolylthiomethylene)ureaNSC 4826EINECS 202-412-8Urea, N,N'-bis((2-benzothiazolylthio)methyl)-Urea, N,N'-bis[(2-benzothiazolylthio)methyl]-NSC-48260214C2T14J
Show more names
el60DIBENZOTHIAZYLDIMETHYLTHIOLUREA1,3-bis(2-benzothiazolylthiomethyl)-ure1,3-BIS[(2-BENZOTHIAZOYLTHIO)METHYL]UREAn,n’-bis[(2-benzothiazolylthio)methyl]-ureN,N'-Bis[(benzothiazol-2-ylthio)methyl]urean,n’-bis(2-benzothiazolylthiomethylene)urea1,3-BIS[(2-BENZOTHIAZOYLMERCAPTO)METHYL]UREA
Urea, 1,3-bis(((2-benzothiazolyl)mercapto)methyl)-Urea, 1,3-bis(2-benzothiazolylthiomethyl)-UREA, 1,3-BIS((2-BENZOTHIAZOLYLTHIO)METHYL)-UreaCreamRefChem:414017202-412-81,3-bis(1,3-benzothiazol-2-ylsulfanylmethyl)ureaUNII-0214C2T14J
Database identifiers
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 174 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 446
Physicochemical properties
- Density
- 1.3697 · 1.3697 (rough estimate)
- refractive index
- 1.644 · 1.6440 (estimate)
- pka
- 11.47 · 11.47±0.46(Predicted)
- Indirect Additives used in Food Contact Substances
- 1 · 1,3-BIS(2-BENZOTHIAZOLYLMERCAPTOMETHYL) UREA
- FDA 21 CFR
- 175.105 · 175.105; 177.2600
- FDA UNII
- 214 C2T14J · 0214C2T14J
- EPA Substance Registry System
- Urea, N,N'-bis[(2-benzothiazolylthio)methyl]- (95-35-2)
- TSCA
- TSCA listed
- Toxicity
- 50 orl-rat: · LD50 orl-rat: 6000 mg/kg AMIHBC 5,311,52
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
- Toxicity
- LD50 orl-rat: 6000 mg/kg AMIHBC 5,311,52
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationUrea, N,N'-bis[(2-benzothiazolylthio)methyl]-: INACTIVE
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Compound notes
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