CAS RN: 1823403-92-4
Cyanomethyl (3,5-Dimethyl-1H-pyrazole)-carbodithioate
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1823403-92-4
- Purity/Analytical Methods: >99.0%
1823403-92-4 / cyanomethyl 3,5-dimethylpyrazole-1-carbodithioate
Basic Information
CAS
1823403-92-4
Multi CAS
No
Molecular Formula
C8H9N3S2
Molecular Weight
211.300000
Exact Mass
211.023790
SMILES
CC1=CC(=NN1C(=S)SCC#N)C
InChI
InChI=1S/C8H9N3S2/c1-6-5-7(2)11(10-6)8(12)13-4-3-9/h5H,4H2,1-2H3
InChIKey
OMTFYPHYESIDFH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
57.77
TPSA
41.61
LogP / Solubility
WLOGP
1.89
MLOGP
1.66
XLogP3
2.2
Consensus LogP
1.92
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
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)
-2.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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