CAS RN: 95-30-7
2-Benzothiazolyl Diethyldithiocarbamate
Product Availability
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3 package records3 with current stock1 grade group
- Product code: ICTD0248
- Purity/Analytical Methods: >95.0%(N)
95-30-7 / 1,3-benzothiazol-2-yl N,N-diethylcarbamodithioate
Basic Information
CAS
95-30-7
Multi CAS
Yes
Molecular Formula
C12H14N2S3
Molecular Weight
282.500000
Exact Mass
282.031912
InChI
InChI=1S/C12H14N2S3/c1-3-14(4-2)12(15)17-11-13-9-7-5-6-8-10(9)16-11/h5-8H,3-4H2,1-2H3
InChIKey
LFMQNMXVVXHZCC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
81
TPSA
16.13
LogP / Solubility
WLOGP
4.02
MLOGP
3.54
XLogP3
4.2
Consensus LogP
3.92
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.19
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.59
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
