CAS RN: 1158958-96-3
2-Cyanopropan-2-yl N-methyl-N-(pyridin-4-yl)carbamodithioate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260207 | 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1158958-96-3
- Purity/Analytical Methods: >99.0%
1158958-96-3 / 2-cyanopropan-2-yl N-methyl-N-pyridin-4-ylcarbamodithioate
2-cyanopropan-2-yl methyl(pyridin-4-yl)carbamodithioate | DTXSID90728680 | RefChem:259716
Basic Information
CAS
1158958-96-3
Multi CAS
No
Molecular Formula
C11H13N3S2
Molecular Weight
251.400000
Exact Mass
251.055090
SMILES
CC(C)(C#N)SC(=S)N(C)C1=CC=NC=C1
InChI
InChI=1S/C11H13N3S2/c1-11(2,8-12)16-10(15)14(3)9-4-6-13-7-5-9/h4-7H,1-3H3
InChIKey
PYVIBYAVTHICFS-UHFFFAOYSA-N
Synonyms
2-cyanopropan-2-yl methyl(pyridin-4-yl)carbamodithioate
DTXSID90728680
RefChem:259716
DTXCID70679424
2-Cyanopropan-2-yl N-methyl-N-(pyridin-4-yl)carbamodithioate
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
72.52
TPSA
39.92
LogP / Solubility
WLOGP
2.84
MLOGP
2.5
XLogP3
2.1
Consensus LogP
2.48
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Health Hazard
Signal
Danger
GHS Hazard Statements
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
Precautionary Statement Codes
P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P321, P333+P317, P342+P316, P362+P364, P403, and P501
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