N-Phenylhydrazinecarbothioamide

Introduction

CAS No. :	5351-69-9	MDL No. :	MFCD00007615
Formula :	C7H9N3S	Boiling Point :	-
Linear Structure Formula :	NH2NHC(S)NHC6H5	InChI Key :	KKIGUVBJOHCXSP-UHFFFAOYSA-N
M.W :	167.23	Pubchem ID :	730679
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	3.0
Molar Refractivity :	49.05
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) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	0.76
Log Po/w (WLOGP) :	0.66
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	0.87
Consensus Log Po/w :	0.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	4.59 mg/ml ; 0.0275 mol/l
Class :	Very soluble
Log S (Ali) :	-2.07
Solubility :	1.44 mg/ml ; 0.0086 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.29
Solubility :	0.866 mg/ml ; 0.00518 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P301+P310	UN#:	2811
Hazard Statements:	H300	Packing Group:	Ⅱ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine