ContaminantDB: cybutrynesulfoxide

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:51:10 UTC

Update Date

2026-03-27 01:22:15 UTC

Accession Number

CHEM043364

Identification

Common Name

cybutrynesulfoxide

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-Tert-butyl-4-(cyclopropylimino)-6-methanesulphinyl-1,4-dihydro-1,3,5-triazin-2-amine	Generator

Chemical Formula

C₁₁H₁₉N₅OS

Average Molecular Mass

269.370 g/mol

Monoisotopic Mass

269.131 g/mol

CAS Registry Number

Not Available

IUPAC Name

N-tert-butyl-4-(cyclopropylimino)-6-methanesulfinyl-1,4-dihydro-1,3,5-triazin-2-amine

Traditional Name

N-tert-butyl-4-(cyclopropylimino)-6-methanesulfinyl-1H-1,3,5-triazin-2-amine

SMILES

CS(=O)C1=NC(=NC2CC2)N=C(NC(C)(C)C)N1

InChI Identifier

InChI=1S/C11H19N5OS/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)18(4)17/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)

InChI Key

VZKQTLMMAWDPBI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aminotriazines. These are organic compounds containing an amino group attached to a triazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

Aminotriazines

Direct Parent

Aminotriazines

Alternative Parents

Substituents

Amino-1,3,5-triazine
Aminotriazine
Secondary aliphatic/aromatic amine
1,3,5-triazine
Heteroaromatic compound
Sulfoxide
Secondary amine
Azacycle
Sulfinyl compound
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organosulfur compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.65 g/L	ALOGPS
logP	0.81	ALOGPS
logP	0.17	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.21	ChemAxon
pKa (Strongest Basic)	4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	78.21 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	72.55 m³·mol⁻¹	ChemAxon
Polarizability	28.7 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-00di-0090000000-d6ff78344b811b2e0587	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-3290000000-dd465f961f57114df8c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0596-7900000000-f6a9915853be93daa149	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0gb9-1090000000-05aefb10f28961a390ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-9110000000-6d51800a6df04f58c6ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-022j-9400000000-04653c1ef999a33ddd47	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

Not Available

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

cybutrynesulfoxide (CHEM043364)

Structure for CHEM043364: cybutrynesulfoxide