![CAS 1158958-92-9 Methyl 2-[methyl(4-pyridinyl)carbamothioylthio]propionate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1158958-92-9.gif)
CAS RN: 1158958-92-9
Methyl 2-[methyl(4-pyridinyl)carbamothioylthio]propionate
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- Product code: starshine_CAS1158958-92-9
- Purity/Analytical Methods: >99.0%
1158958-92-9 / methyl 2-[methyl(pyridin-4-yl)carbamothioyl]sulfanylpropanoate
Methyl 2-{[methyl(pyridin-4-yl)carbamothioyl]sulfanyl}propanoate | Methyl 2-[methyl(4-pyridinyl)carbamothioylthio]propionate | Methyl 2-((methyl(pyridin-4-yl)carbamothioyl)thio)propanoate
Basic Information
CAS
1158958-92-9
Multi CAS
No
Molecular Formula
C11H14N2O2S2
Molecular Weight
270.400000
Exact Mass
270.049670
SMILES
CC(C(=O)OC)SC(=S)N(C)C1=CC=NC=C1
InChI
InChI=1S/C11H14N2O2S2/c1-8(10(14)15-3)17-11(16)13(2)9-4-6-12-7-5-9/h4-8H,1-3H3
InChIKey
LOGGAKBRSDSFSB-UHFFFAOYSA-N
Synonyms
Methyl 2-{[methyl(pyridin-4-yl)carbamothioyl]sulfanyl}propanoate
Methyl 2-[methyl(4-pyridinyl)carbamothioylthio]propionate
Methyl 2-((methyl(pyridin-4-yl)carbamothioyl)thio)propanoate
Methyl 2-propionate methyl(4-pyridinyl)carbamodithioate
methyl 2-[methyl(pyridin-4-yl)carbamothioyl]sulfanylpropanoate
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
74.31
TPSA
42.43
LogP / Solubility
WLOGP
2.1
MLOGP
1.85
XLogP3
2.1
Consensus LogP
2.02
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
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)
-2.88
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
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
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, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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