ContaminantDB: Thioperoxydicarbonic diamide ([(H2N)C(S)]2S2), tetrabutyl-

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:23:04 UTC

Update Date

2016-11-09 01:14:12 UTC

Accession Number

CHEM010489

Identification

Common Name

Thioperoxydicarbonic diamide ([(H2N)C(S)]2S2), tetrabutyl-

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N,N-Dibutyl[(dibutylcarbamothioyl)disulphanyl]carbothioamide	Generator

Chemical Formula

C₁₈H₃₆N₂S₄

Average Molecular Mass

408.740 g/mol

Monoisotopic Mass

408.176 g/mol

CAS Registry Number

1634-02-2

IUPAC Name

N,N-dibutyl[(dibutylcarbamothioyl)disulfanyl]carbothioamide

Traditional Name

N,N-dibutyl(dibutylcarbamothioyl)disulfanylcarbothioamide

SMILES

CCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCCC

InChI Identifier

InChI=1S/C18H36N2S4/c1-5-9-13-19(14-10-6-2)17(21)23-24-18(22)20(15-11-7-3)16-12-8-4/h5-16H2,1-4H3

InChI Key

PGAXJQVAHDTGBB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as thiuram disulfides. These are organic disulfides that have the general structural formula RN(R')C(=S)SSC(=S)N(R\")R\"', where R-R\"'=alkyl groups.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Thiuram disulfides

Alternative Parents

Substituents

Thiuram disulfide
Organic disulfide
Sulfenyl compound
Organopnictogen compound
Hydrocarbon derivative
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00059 g/L	ALOGPS
logP	6.69	ALOGPS
logP	8.03	ChemAxon
logS	-5.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	6.48 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	124.74 m³·mol⁻¹	ChemAxon
Polarizability	47.69 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-2580900000-290eb67401eff85889c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-2910000000-a3579999c3a2ab784773	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9200000000-f7318791a89a08c0f221	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0adi-0921600000-d3a3089206acb9b49536	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00fr-3930000000-64ac7705ec88f03893a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-6982000000-56a59f5fbd6f3a5e1d0b	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

15412

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Thioperoxydicarbonic diamide ([(H2N)C(S)]2S2), tetrabutyl- (CHEM010489)

Structure for CHEM010489: Thioperoxydicarbonic diamide ([(H2N)C(S)]2S2), tetrabutyl-