N,N'-Diethylthiourea

Introduction

CAS No. :	105-55-5	MDL No. :	MFCD00004925
Formula :	C5H12N2S	Boiling Point :	-
Linear Structure Formula :	(CH3CH2NH)2CS	InChI Key :	FLVIGYVXZHLUHP-UHFFFAOYSA-N
M.W :	132.23	Pubchem ID :	2735009
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.54
TPSA :	56.15 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) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	0.57
Log Po/w (WLOGP) :	0.49
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	1.15
Consensus Log Po/w :	0.94

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.75
Solubility :	23.2 mg/ml ; 0.176 mol/l
Class :	Very soluble
Log S (Ali) :	-1.32
Solubility :	6.3 mg/ml ; 0.0477 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.69
Solubility :	2.73 mg/ml ; 0.0207 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P260-P280-P301+P312+P330-P305+P351+P338+P310	UN#:	N/A
Hazard Statements:	H302+H312-H317-H318-H372-H412	Packing Group:	N/A
GHS Pictogram:

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