Dimethyl N-Cyanodithioiminocarbonate

Introduction

CAS No. :	10191-60-3	MDL No. :	MFCD00009825
Formula :	C4H6N2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IULFXBLVJIPESI-UHFFFAOYSA-N
M.W :	146.23	Pubchem ID :	66289
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.96
TPSA :	86.75 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) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	1.93
Log Po/w (WLOGP) :	1.55
Log Po/w (MLOGP) :	0.38
Log Po/w (SILICOS-IT) :	1.07
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	2.16 mg/ml ; 0.0148 mol/l
Class :	Very soluble
Log S (Ali) :	-3.38
Solubility :	0.0616 mg/ml ; 0.000421 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.03
Solubility :	13.6 mg/ml ; 0.0927 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.59

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501	UN#:	1759
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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