1,1'-(1,4-Butanediyl)bis[3-(3-isothiocyanatophenyl)(thiourea)] | CAS No. 711019-86-2

1,1'-(1,4-Butanediyl)bis[3-(3-isothiocyanatophenyl)(thiourea)]

Basic Information

CAS Number

711019-86-2

Molecular Formula

C20H20N6S4

Molecular Weight

472.69 g/mol

AD

Basic Physical Properties

Boiling Point

652.7°C at 760 mmHg

Density

1.31

Flash Point

348.5°C

Solubility

DMSO: ~17 mg/mL

Refractive Index

1.686

C1=CC(=CC(=C1)N=C=S)NC(=S)NCCCCNC(=S)NC2=CC(=CC=C2)N=C=S

InChI

InChI=1S/C20H20N6S4/c27-13-23-15-5-3-7-17(11-15)25-19(29)21-9-1-2-10-22-20(30)26-18-8-4-6-16(12-18)24-14-28/h3-8,11-12H,1-2,9-10H2,(H2,21,25,29)(H2,22,26,30)

InChIKey

QOHNRGHTJPFMSL-UHFFFAOYSA-N

LogP

5.208400000000002

Topological Polar Surface Area

72.84 Ų

Hydrogen Bond Donor/Acceptor

4 / 6

Complexity

604

Safety Information

View Safety Information

Hazard Statement

H301 Toxic if swallowed
Acute toxicity, oral
H312 Harmful in contact with skin
Acute toxicity, dermal
H315 Causes skin irritation
Skin corrosion/irritation
H319 Causes serious eye irritation
Serious eye damage/eye irritation
H332 Harmful if inhaled
Acute toxicity, inhalation
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled
Sensitization, respiratory
H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

  • 1,1'-(butane-1,4-diyl)bis(3-(3-isothiocyanatophenyl)thiourea)
  • MRS 2578
  • GTPL1753
  • 711019-86-2
  • C20H20N6S4
  • EX-A4492
  • BCPP000156
  • BDBM50454137
  • HB1966
  • BCP9000966
  • CCG-269467
  • AKOS024456955
  • Q27087779
  • N,N''-1,4-Butanediylbis[N'-(3-isothioc yanatophenyl)thiourea
  • FT-0746841
  • AC-32750
  • CHEMBL1321988
  • NCGC00092312-01
  • MRS 2578, >=95% (HPLC)
  • HY-13104
  • L024006
  • HMS3747G13
  • SW219214-1
  • 3-(3-isothiocyanatophenyl)-1-[4-[(3-isothiocyanatophenyl)carbamothioylamino]butyl]thiourea
  • HMS3884B20
  • N,N'-Butane-1,4-diylbis[N'-(3-isothiocyanatophenyl)(thiourea)]
  • CS-0416
  • 1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane
  • HMS3651B19
  • NCGC00092312-02
  • 1-(3-isothiocyanatophenyl)-3-[4-[(3-isothiocyanatophenyl)carbamothioylamino]butyl]thiourea

MDL Number

MFCD07370141

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