1-Methyl-1H-imidazole-2(3H)-thione

Introduction

CAS No. :	60-56-0	MDL No. :	MFCD00179321
Formula :	C4H6N2S	Boiling Point :	-
Linear Structure Formula :	C3H2N2(SH)(CH3)	InChI Key :	PMRYVIKBURPHAH-UHFFFAOYSA-N
M.W :	114.17	Pubchem ID :	1349907
Synonyms :	Thiamazole;NSC 38608;Northyx;Favistan	Chemical Name :	1-Methyl-1H-imidazole-2(3H)-thione

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.88
TPSA :	52.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	-0.34
Log Po/w (WLOGP) :	1.08
Log Po/w (MLOGP) :	-0.56
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	0.74

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.86
Solubility :	15.7 mg/ml ; 0.137 mol/l
Class :	Very soluble
Log S (Ali) :	-0.31
Solubility :	56.3 mg/ml ; 0.493 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.85
Solubility :	16.1 mg/ml ; 0.141 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P201-P202-P261-P272-P280-P302+P352+P333+P313+P363-P308+P313-P405-P501	UN#:	N/A
Hazard Statements:	H303-H317-H361	Packing Group:	N/A
GHS Pictogram:

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