20300-02-1 Thiophene-2-carbothioamide

Introduction

CAS No. :	20300-02-1	MDL No. :	MFCD00052890
Formula :	C5H5NS2	Boiling Point :	-
Linear Structure Formula :	C4H3SC(S)NH2	InChI Key :	HDXYHAPUCGQOBX-UHFFFAOYSA-N
M.W :	143.23	Pubchem ID :	737237
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.78
TPSA :	86.35 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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	3.15
Consensus Log Po/w :	1.62

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.97
Solubility :	1.54 mg/ml ; 0.0107 mol/l
Class :	Very soluble
Log S (Ali) :	-2.76
Solubility :	0.252 mg/ml ; 0.00176 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.44
Solubility :	5.26 mg/ml ; 0.0367 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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