ZINC DIBENZYLDITHIOCARBAMATE
General Information
Mainterm | ZINC DIBENZYLDITHIOCARBAMATE |
CAS Reg.No.(or other ID) | 14726-36-4 |
Regnum |
175.105 177.2600 |
From www.fda.gov
Computed Descriptors
Download SDF2D Structure | |
CID | 84610 |
IUPAC Name | zinc;N,N-dibenzylcarbamodithioate |
InChI | InChI=1S/2C15H15NS2.Zn/c2*17-15(18)16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14;/h2*1-10H,11-12H2,(H,17,18);/q;;+2/p-2 |
InChI Key | AUMBZPPBWALQRO-UHFFFAOYSA-L |
Canonical SMILES | C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C(=S)[S-].C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C(=S)[S-].[Zn+2] |
Molecular Formula | C30H28N2S4Zn |
Wikipedia | zinc dibenzyldithiocarbamate |
From Pubchem
Computed Properties
Property Name | Property Value |
---|---|
Molecular Weight | 610.188 |
Hydrogen Bond Donor Count | 0 |
Hydrogen Bond Acceptor Count | 4 |
Rotatable Bond Count | 8 |
Complexity | 230.0 |
CACTVS Substructure Key Fingerprint | A A A D c e B 7 A A B w A A A C A A A A A A A A A A A A A A A A A A A w Y M G A A A A A A A A B V A A A H A Q A A A A A D A D B G A Q w A I M A A A C E A i B C A A C C A A A g A A g I i A A I B I g I I C K A k R G E I A h g g A C I i A c Q g A A O A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
Topological Polar Surface Area | 72.7 |
Monoisotopic Mass | 608.043 |
Exact Mass | 608.043 |
Compound Is Canonicalized | True |
Formal Charge | 0 |
Heavy Atom Count | 37 |
Defined Atom Stereocenter Count | 0 |
Undefined Atom Stereocenter Count | 0 |
Defined Bond Stereocenter Count | 0 |
Undefined Bond Stereocenter Count | 0 |
Isotope Atom Count | 0 |
Covalently-Bonded Unit Count | 3 |
From Pubchem
Taxonomic Classification
Kingdom | Organic compounds |
---|---|
Superclass | Benzenoids |
Class | Benzene and substituted derivatives |
Subclass | Not available |
Intermediate Tree Nodes | Not available |
Direct Parent | Benzene and substituted derivatives |
Alternative Parents | |
Molecular Framework | Not available |
Substituents | Monocyclic benzene moiety - Organic transition metal salt - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic salt - Organosulfur compound - Organonitrogen compound - Aromatic homomonocyclic compound |
Description | This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
From ClassyFire