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N,N'-Bis(2-benzothiazolylmercaptomethyl)urea

HCID 219064
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Basic information

CAS
64216-20-2
Standard SMILES
O=C(NC(S)c1nc2ccccc2s1)NC(S)c1nc2ccccc2s1
InChIKey
CKXZFOQIXWVUJC-UHFFFAOYSA-N
Molecular formula
C17H14N4OS4
Average molar mass
418.6 g/mol
Monoisotopic mass
418.00504578

Overview

Buff to light tan or light yellow powder. (NTP, 1992)

Names & identifiers

Preferred name
N,N'-Bis(2-benzothiazolylmercaptomethyl)urea
IUPAC
1,3-bis[1,3-benzothiazol-2-yl(sulfanyl)methyl]urea
English name
1,3-bis(2-benzothiazolylmercaptomethyl)urea
Molecular formula
C17H14N4OS4
Molecular weight
418.589

Names & synonyms

1,3-Bis(2-Benzothiazolylmercaptomethyl) UreaUrea, N,N'-bis(2-benzothiazolylmercaptomethyl)-64216-20-2N,N'-Bis(2-benzothiazolylmercaptomethyl)ureaRefChem:358382SCHEMBL181288DTXSID30246071,3-Bis(2-benzothiazolyl-mercaptomethyl)ureaN,Na(2)-Bis(2-benzothiazolylmercaptomethyl)ureaN,N'-Bis[(1,3-benzothiazol-2-yl)(sulfanyl)methyl]urea

Database identifiers

CAS
64216-20-2
PubChem CID
219064
DTXSID
DTXSID3024607

Properties

Computed structural properties

XLogP
4.2
Topological polar surface area
125 Ų
Hydrogen bond donors
4
Hydrogen bond acceptors
7
Rotatable bonds
4
Heavy atoms
26
Formal charge
0
Complexity
471

Experimental & physicochemical properties

Density1.38 at 77 °F (NTP, 1992) - Denser than water; will sink
Solubilityless than 0.1 mg/mL at 68 °F (NTP, 1992)
Melting Point428 °F (NTP, 1992)
Physical DescriptionBuff to light tan or light yellow powder. (NTP, 1992)

Physicochemical properties

Stability
Stable. Incompatible with strong oxidizing agents
LogP
2.744 · 2.744 (est)
CAS DataBase Reference
64216 · 64216-20-2
EPA Substance Registry System
N,N'-Bis(2-benzothiazolylmercaptomethyl)urea (64216-20-2)

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Hazard information

Fire HazardsFlash point data for this chemical are not available. It is probably combustible. (NTP, 1992)
Health HazardsSYMPTOMS: Related compounds have been reported to cause central nervous system depression (e.g. drowsiness, decreased mentation). (NTP, 1992)
Reactive GroupAmides and Imides
Reactivity Profile · 1 item

An organosulfide, amide. Organosulfides are incompatible with acids, diazo and azo compounds, halocarbons, isocyanates, aldehydes, alkali metals, nitrides, hydrides, and other strong reducing agents. Reactions with these materials generate heat and in many cases hydrogen gas. Many of these compounds may liberate hydrogen sulfide upon decomposition or reaction with an acid. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides.

Air and Water ReactionsInsoluble in water.

Safety & protection

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 item

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 item

SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then dampen the solid spill material with toluene, then transfer the dampened material to a suitable container. Use absorbent paper dampened with toluene to pick up any remaining material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent-wash all contaminated surfaces with toluene followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Personal Protective Equipment (PPE) · 1 item

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

Chemistry & industry

Applications

General DescriptionBuff to light tan or light yellow powder.

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