Thiazole-2(3H)-thione

Introduction

CAS No. :	5685-05-2	MDL No. :	MFCD00971921
Formula :	C3H3NS2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OCVLSHAVSIYKLI-UHFFFAOYSA-N
M.W :	117.19	Pubchem ID :	1201387
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	29.5
TPSA :	76.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	-0.49
Log Po/w (SILICOS-IT) :	3.99
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.73
Solubility :	2.21 mg/ml ; 0.0188 mol/l
Class :	Very soluble
Log S (Ali) :	-2.04
Solubility :	1.06 mg/ml ; 0.00908 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.35
Solubility :	5.22 mg/ml ; 0.0446 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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