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

2D Structure
CID	84610
IUPAC Name	zinc;N,N-dibenzylcarbamodithioate
InChI	InChI=1S/2C15H15NS2.Zn/c217-15(18)16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14;/h21-10H,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	Organopnictogen compounds Hydrocarbon derivatives Organosulfur compounds Organonitrogen compounds
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