chempirical

1,1'-Thiocarbonyldiimidazole

C7H6N4SCAS 6160-65-2178.21 g/mol

Open in Covalent MOL file
SNNNN

Properties

Molecular formula
C7H6N4S
Molar mass
178.21 g/mol
Exact mass
178.0313 Da
Melting point
95 °C
logP
0.76Crippen estimate
Polar surface area
35.6 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 15 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
6160-65-2
SMILES
S=C(n1ccnc1)n1ccnc1
InChIKey
RAFNCPHFRHZCPS-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N4S/c12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-6H

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

16 names · show all
  • Thiocarbonyldiimidazole
  • 1,1′-(Thiocarbonyl)diimidazole
  • N,N′-Thiocarbonyldiimidazole
  • Thiocarbonylbisimidazole
  • 1,1′-(Thiocarbonyl)bis[imidazole]
  • NSC 141692
  • 1-(1H-Imidazol-1-ylcarbothioyl)-1H-imidazole
  • Diimidazol-1-ylmethanethione
  • TCDI
  • Im2CS
  • Di(1H-imidzazol-1-yl)methanethione
  • 1-(1H-Imidazole-1-carbothioyl)-1H-imidazole
  • Methanethione, di-1H-imidazol-1-yl-
  • Imidazole, 1,1′-(thiocarbonyl)di-
  • 1H-Imidazole, 1,1′-carbonothioylbis-
  • Di-1H-imidazol-1-ylmethanethione

Work with 1,1'-Thiocarbonyldiimidazole

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,1'-Oxalyldiimidazole18637-83-752 % similar 1,1′-Carbonyldiimidazole530-62-152 % similar 1-(1H-Imidazol-1-yl)ethanone2466-76-446 % similar 1-(Trifluoroacetyl)imidazole1546-79-842 % similar 1H-Imidazol-1-ylphenylmethanone10364-94-039 % similar Prop-2-yn-1-yl 1H-imidazole-1-carboxylate83395-38-439 % similar 1-(tert-Butoxycarbonyl)imidazole49761-82-238 % similar 1-(2,2,3,3,3-Pentafluoro-1-oxopropyl)-1H-imidazole71735-32-538 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1-Phenyl-5-mercaptotetrazole86-93-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia