Dimethylthiocarbamoylchloride

Introduction

CAS No. :	16420-13-6	MDL No. :	MFCD00004919
Formula :	C3H6ClNS	Boiling Point :	-
Linear Structure Formula :	(CH3)2NCSCl	InChI Key :	PHWISQNXPLXQRU-UHFFFAOYSA-N
M.W :	123.60	Pubchem ID :	27871
Synonyms :		Chemical Name :	Dimethylthiocarbamoylchloride

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.02
TPSA :	35.33 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) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	1.07
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	1.33
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.41
Solubility :	4.81 mg/ml ; 0.0389 mol/l
Class :	Very soluble
Log S (Ali) :	-1.73
Solubility :	2.33 mg/ml ; 0.0188 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.71
Solubility :	23.9 mg/ml ; 0.193 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H302-H314-H317	Packing Group:	Ⅱ
GHS Pictogram:

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