N-Methylthiourea

Introduction

CAS No. :	598-52-7	MDL No. :	MFCD00004938
Formula :	C2H6N2S	Boiling Point :	-
Linear Structure Formula :	H2NC(S)NHCH3	InChI Key :	KQJQICVXLJTWQD-UHFFFAOYSA-N
M.W :	90.15	Pubchem ID :	2723704
Synonyms :

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	25.03
TPSA :	70.14 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) :	-7.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	-0.69
Log Po/w (WLOGP) :	-0.55
Log Po/w (MLOGP) :	-0.89
Log Po/w (SILICOS-IT) :	0.24
Consensus Log Po/w :	-0.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.1
Solubility :	114.0 mg/ml ; 1.26 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.31
Solubility :	44.3 mg/ml ; 0.492 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.01
Solubility :	87.1 mg/ml ; 0.966 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.24

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P273-P270-P264-P301+P310+P330-P405	UN#:	2811
Hazard Statements:	H300-H401	Packing Group:	Ⅱ
GHS Pictogram:

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