6972-05-0 1,1-Dimethylthiourea

Introduction

CAS No. :	6972-05-0	MDL No. :	MFCD00060474
Formula :	C3H8N2S	Boiling Point :	-
Linear Structure Formula :	(CH3)2NCSNH2	InChI Key :	ZQGWBPQBZHMUFG-UHFFFAOYSA-N
M.W :	104.17	Pubchem ID :	3034192
Synonyms :

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 :	1.0
Molar Refractivity :	29.93
TPSA :	61.35 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) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	-0.43
Log Po/w (WLOGP) :	-0.21
Log Po/w (MLOGP) :	-0.37
Log Po/w (SILICOS-IT) :	-0.03
Consensus Log Po/w :	0.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.15
Solubility :	73.9 mg/ml ; 0.71 mol/l
Class :	Very soluble
Log S (Ali) :	-0.39
Solubility :	42.1 mg/ml ; 0.404 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.29
Solubility :	202.0 mg/ml ; 1.94 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.32

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P270-P264-P301+P310+P330-P405	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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