N-Allylthiourea

Introduction

CAS No. :	109-57-9	MDL No. :	MFCD00004940
Formula :	C4H8N2S	Boiling Point :	-
Linear Structure Formula :	SC(NH2)NHCH2CHCH2	InChI Key :	HTKFORQRBXIQHD-UHFFFAOYSA-N
M.W :	116.18	Pubchem ID :	1549517
Synonyms :	Thiosinamine;N-Allylthiourea;AI3-17185	Chemical Name :	N-Allylthiourea

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	34.17
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) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	0.21
Log Po/w (WLOGP) :	0.01
Log Po/w (MLOGP) :	-0.03
Log Po/w (SILICOS-IT) :	0.71
Consensus Log Po/w :	0.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.49
Solubility :	37.2 mg/ml ; 0.32 mol/l
Class :	Very soluble
Log S (Ali) :	-1.24
Solubility :	6.65 mg/ml ; 0.0573 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.52
Solubility :	34.9 mg/ml ; 0.301 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P405	UN#:	2811
Hazard Statements:	H301-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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