2,4-Dimethyl-3-thiazoline

Chemical name	2,4-Dimethyl-3-thiazoline
CAS number	60755-05-7
Flavouring type	substances
FL No.	15.060
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	108501
IUPAC Name	2,4-dimethyl-2,5-dihydro-1,3-thiazole
InChI	InChI=1S/C5H9NS/c1-4-3-7-5(2)6-4/h5H,3H2,1-2H3
InChI Key	PLOCKLWJINZHTI-UHFFFAOYSA-N
Canonical SMILES	CC1N=C(CS1)C
Molecular Formula	C5H9NS
Wikipedia	2,4-dimethyl-3-thiazoline

From Pubchem

Property Name	Property Value
Molecular Weight	115.194
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Complexity	98.3
CACTVS Substructure Key Fingerprint	A A A D c c B i A A B A A A A A A A A A A A A A A A A A A Q A A A A A A A A A A A A A A A A A A A A A A H A Q A A A A A C A j F Q A S C A A I A A A g g A Q A g B A A A A A B A A B A A A A A Q A A A A A A A g A A A A A A A A A A A g 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 A A A A A A A A = =
Topological Polar Surface Area	37.7
Monoisotopic Mass	115.046
Exact Mass	115.046
XLogP3	None
XLogP3-AA	0.9
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	7
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9841
Human Intestinal Absorption	HIA+	0.9469
Caco-2 Permeability	Caco2+	0.5293
P-glycoprotein Substrate	Non-substrate	0.7217
P-glycoprotein Inhibitor	Non-inhibitor	0.8897
P-glycoprotein Inhibitor	Non-inhibitor	0.9808
Renal Organic Cation Transporter	Non-inhibitor	0.5973
Distribution
Subcellular localization	Lysosome	0.7555
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8144
CYP450 2D6 Substrate	Non-substrate	0.7249
CYP450 3A4 Substrate	Non-substrate	0.6167
CYP450 1A2 Inhibitor	Inhibitor	0.5662
CYP450 2C9 Inhibitor	Non-inhibitor	0.8225
CYP450 2D6 Inhibitor	Non-inhibitor	0.7302
CYP450 2C19 Inhibitor	Non-inhibitor	0.5915
CYP450 3A4 Inhibitor	Non-inhibitor	0.9784
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8399
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9948
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9585
AMES Toxicity	Non AMES toxic	0.5356
Carcinogens	Non-carcinogens	0.8346
Fish Toxicity	Low FHMT	0.6805
Tetrahymena Pyriformis Toxicity	High TPT	0.8275
Honey Bee Toxicity	High HBT	0.6026
Biodegradation	Not ready biodegradable	0.8910
Acute Oral Toxicity	III	0.4981
Carcinogenicity (Three-class)	Non-required	0.5812

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.4168	LogS
Caco-2 Permeability	1.2743	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4898	LD50, mol/kg
Fish Toxicity	1.8880	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8363	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azolines
Subclass	Thiazolines
Intermediate Tree Nodes	Not available
Direct Parent	Thiazolines
Alternative Parents	Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Ketimines Hydrocarbon derivatives Dialkylthioethers Azacyclic compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Meta-thiazoline - Ketimine - Azacycle - Dialkylthioether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Thioether - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Imine - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms.