N-Cyclohexylhydrazinecarbothioamide

Introduction

CAS No. :	21198-18-5	MDL No. :	MFCD00021318
Formula :	C7H15N3S	Boiling Point :	No data available
Linear Structure Formula :	C6H11NHCSNHNH2	InChI Key :	LVEUHPMMNLURRJ-UHFFFAOYSA-N
M.W :	173.28	Pubchem ID :	722813
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	3.0
Molar Refractivity :	49.75
TPSA :	82.17 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) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	0.75
Log Po/w (WLOGP) :	0.66
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	0.97
Consensus Log Po/w :	0.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.19
Solubility :	11.2 mg/ml ; 0.0647 mol/l
Class :	Very soluble
Log S (Ali) :	-2.06
Solubility :	1.53 mg/ml ; 0.00881 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.21
Solubility :	10.7 mg/ml ; 0.0618 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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

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