1-Methylhydrazinecarbothioamide

Introduction

CAS No. :	6938-68-7	MDL No. :	MFCD00010147
Formula :	C2H7N3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IIGQLQZSWDUOBI-UHFFFAOYSA-N
M.W :	105.16	Pubchem ID :	3034190
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	27.83
TPSA :	87.37 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) :	-7.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.51
Log Po/w (XLOGP3) :	-1.0
Log Po/w (WLOGP) :	-0.96
Log Po/w (MLOGP) :	-0.96
Log Po/w (SILICOS-IT) :	-0.77
Consensus Log Po/w :	-0.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.2
Solubility :	168.0 mg/ml ; 1.6 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.35
Solubility :	47.2 mg/ml ; 0.448 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.03
Solubility :	1130.0 mg/ml ; 10.8 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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