ChemFOnt: Showing chemical card for 1,2-Ethanediyldicarbamodithioic acid (CFc000040386)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:41:51 UTC

Chemfont ID

CFc000040386

Molecule Identification

Common Name

1,2-Ethanediyldicarbamodithioic acid

Definition

1,2-Ethanediyldicarbamodithioic acid belongs to the family of Imidothioic Acids and Derivatives. These are sulfur derivatives of imidic acid containing the functional group -RC(=N)S, obtained by replacing the oxygen atom by a sulfur atom.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ethylenebisdithiocarbamic acid	ChEBI
N,N'-(ethylene)bisdithiocarbamic acid	ChEBI
N,N'-ethanediylbis(dithiocarbamic acid)	ChEBI
Ethylenebisdithiocarbamate	Generator
N,N'-(ethylene)bisdithiocarbamate	Generator
N,N'-ethanediylbis(dithiocarbamate)	Generator
1,2-Ethanediyldicarbamodithioate	Generator
Ethylenebis(dithiocarbamate)	HMDB
Nabam, disodium salt	HMDB
Nabam, iron salt	HMDB
Nabam, sodium salt	HMDB
Amobam	HMDB
Nabam, ammonium salt	HMDB
Nabam, calcium salt (1:1)	HMDB
Nabam, diammonium salt	HMDB
Nabam, dipotassium salt	HMDB
Nabam, potassium salt	HMDB
Nabam	HMDB
Ethylenebis(dithiocarbamic acid) disodium salt	HMDB

Chemical Formula

C₄H₈N₂S₄

Average Molecular Weight

212.38

Monoisotopic Molecular Weight

211.957031026

IUPAC Name

N-{2-[(disulfanylmethylidene)amino]ethyl}-1-sulfanylmethanimidothioic acid

Traditional Name

N-{2-[(disulfanylmethylidene)amino]ethyl}-1-sulfanylmethanimidothioic acid

CAS Registry Number

111-54-6

SMILES

SC(S)=NCCN=C(S)S

InChI Identifier

InChI=1S/C4H8N2S4/c7-3(8)5-1-2-6-4(9)10/h1-2H2,(H2,5,7,8)(H2,6,9,10)

InChI Key

AWYFNIZYMPNGAI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ethylene bisdithiocarbamates. These are dithiocarbamic acids (or derivatives) resulting from the formal addition of a molecule of carbon disulfide to each amino group of ethylenediamine. In addition, compounds containing a 1,2-ethanediyl carbamodithioate moiety are also members of this class.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Dithiocarbamic acids and derivatives

Sub Class

Dithiocarbamic acid esters

Direct Parent

Ethylene bisdithiocarbamates

Alternative Parents

Substituents

Ethylene bisdithiocarbamate
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dithiocarbamic acids (CHEBI:83986 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0059917)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	0.91	ALOGPS
logP	2.14	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-4.5	ChemAxon
pKa (Strongest Basic)	12.44	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	24.72 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	56.59 m³·mol⁻¹	ChemAxon
Polarizability	21.42 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0059917

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3000605

PDB ID

Not Available

ChEBI ID

83986

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1,2-Ethanediyldicarbamodithioic acid (CFc000040386)

MOL for CFc000040386 (1,2-Ethanediyldicarbamodithioic acid)

3D MOL for CFc000040386 (1,2-Ethanediyldicarbamodithioic acid)

3D SDF for CFc000040386 (1,2-Ethanediyldicarbamodithioic acid)

3D-SDF for CFc000040386 (1,2-Ethanediyldicarbamodithioic acid)

PDB for CFc000040386 (1,2-Ethanediyldicarbamodithioic acid)

3D PDB for CFc000040386 (1,2-Ethanediyldicarbamodithioic acid)

SMILES for CFc000040386 (1,2-Ethanediyldicarbamodithioic acid)

INCHI for CFc000040386 (1,2-Ethanediyldicarbamodithioic acid)

Structure for CFc000040386 (1,2-Ethanediyldicarbamodithioic acid)

3D Structure for CFc000040386 (1,2-Ethanediyldicarbamodithioic acid)