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CAS 326-33-0 2-(1-(4-Fluorophenyl)ethylidene)hydrazine-1-carboxamide molecular structure lightbox
CAS RN: 326-33-0

2-(1-(4-Fluorophenyl)ethylidene)hydrazine-1-carboxamide

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326-33-0 / [1-(4-fluorophenyl)ethylideneamino]urea

{[1-(4-fluorophenyl)ethylidene]amino}urea | 2-(1-(4-Fluorophenyl)ethylidene)hydrazine-1-carboxamide | SCHEMBL16194650

Standard CAS: 326-33-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
326-33-0
Multi CAS
Yes
Molecular Formula
C9FH10N3O
Molecular Weight
195.190000
Exact Mass
195.080790
SMILES
CC(=NNC(=O)N)C1=CC=C(C=C1)F
InChI
InChI=1S/C9H10FN3O/c1-6(12-13-9(11)14)7-2-4-8(10)5-3-7/h2-5H,1H3,(H3,11,13,14)
InChIKey
ZYYTYSQJWLDRSR-UHFFFAOYSA-N
Synonyms
{[1-(4-fluorophenyl)ethylidene]amino}urea 2-(1-(4-Fluorophenyl)ethylidene)hydrazine-1-carboxamide SCHEMBL16194650 AKOS017263693 F569371

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
51.33
TPSA
67.48

LogP / Solubility

WLOGP
1.22
MLOGP
1.07
XLogP3
0.9
Consensus LogP
1.06
Log S (ESOL)
-2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.18
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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