1H-Imidazole-2(3H)-thione

Introduction

CAS No. :	872-35-5	MDL No. :	MFCD00057186
Formula :	C3H4N2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OXFSTTJBVAAALW-UHFFFAOYSA-N
M.W :	100.14	Pubchem ID :	1201386
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 :	2.0
Molar Refractivity :	25.98
TPSA :	63.67 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) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.01
Log Po/w (XLOGP3) :	-0.26
Log Po/w (WLOGP) :	1.07
Log Po/w (MLOGP) :	-1.02
Log Po/w (SILICOS-IT) :	2.87
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) :	-0.91
Solubility :	12.2 mg/ml ; 0.122 mol/l
Class :	Very soluble
Log S (Ali) :	-0.62
Solubility :	24.1 mg/ml ; 0.241 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.27
Solubility :	5.42 mg/ml ; 0.0541 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.27

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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