ContaminantDB: Pyributicarb

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:38:45 UTC

Update Date

2016-11-09 01:13:44 UTC

Accession Number

CHEM008124

Identification

Common Name

Pyributicarb

Class

Small Molecule

Description

A monothiocarbamic ester that is carbamic acid in which the oxygen of the oxo group is replaced by sulfur, the hydrogens attached to the nitrogen are replaced by methyl and 6-methoxypyridin-2-yl groups, and the hydrogen of the hydroxy group is replaced by a p-tert-butylphenyl group. It has fungicidal and herbicidal activity and is used in paddy rice and turf production.

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
O-3-Tert-butylphenyl 6-methoxy-2-pyridyl(methyl)thiocarbamate	ChEBI
O-[3-(1,1-Dimethylethyl)phenyl] N-(6-methoxy-2-pyridinyl)-N-methylcarbamothioate	ChEBI
Pyributicarbe	ChEBI
TSH-888	ChEBI
O-3-Tert-butylphenyl 6-methoxy-2-pyridyl(methyl)thiocarbamic acid	Generator
O-[3-(1,1-Dimethylethyl)phenyl] N-(6-methoxy-2-pyridinyl)-N-methylcarbamothioic acid	Generator
O-(3-Tert-butylphenyl) N-(6-methoxypyridin-2-yl)-N-methylcarbamothioic acid	Generator

Chemical Formula

C₁₈H₂₂N₂O₂S

Average Molecular Mass

330.450 g/mol

Monoisotopic Mass

330.140 g/mol

CAS Registry Number

88678-67-5

IUPAC Name

1-(3-tert-butylphenoxy)-N-(6-methoxypyridin-2-yl)-N-methylmethanethioamide

Traditional Name

pyributicarb

SMILES

COC1=CC=CC(=N1)N(C)C(=S)OC1=CC=CC(=C1)C(C)(C)C

InChI Identifier

InChI=1S/C18H22N2O2S/c1-18(2,3)13-8-6-9-14(12-13)22-17(23)20(4)15-10-7-11-16(19-15)21-5/h6-12H,1-5H3

InChI Key

VTRWMTJQBQJKQH-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Phenoxy compound
Alkyl aryl ether
Pyridine
Imidolactam
Thiocarbamic acid ester
Heteroaromatic compound
Thiocarbamic acid derivative
Organoheterocyclic compound
Ether
Azacycle
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aromatic ether (CHEBI:81736 )
pyridines (CHEBI:81736 )
monothiocarbamic ester (CHEBI:81736 )
Thiocarbamate herbicides (C18422 )

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	0.0028 g/L	ALOGPS
logP	4.87	ALOGPS
logP	5.6	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	0.49	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.59 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	97.03 m³·mol⁻¹	ChemAxon
Polarizability	35.47 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0009000000-05cdf0f187541afe10b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0319000000-38d7d3e62d94b781a31d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-4911000000-8027e03f449a3354a61d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-7ba113ceadb6c7b49230	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0219000000-030f4027dc409d6256f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9840000000-1ef2c858d3b58a49537b	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

81736

PubChem Compound ID

Not Available

Kegg Compound ID

C18422

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=15853388

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=16233493

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=17293382

4. https://www.ncbi.nlm.nih.gov/pubmed/?term=21115097

Pyributicarb (CHEM008124)

Structure for CHEM008124: Pyributicarb