CAS RN: 13749-55-8
methanethioamide, dibutyl-
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260129 | 100mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS13749-55-8
- Purity/Analytical Methods: >99.0%
13749-55-8 / N,N-dibutylmethanethioamide
Basic Information
CAS
13749-55-8
Multi CAS
No
Molecular Formula
C9H19NS
Molecular Weight
173.320000
Exact Mass
173.123821
SMILES
CCCCN(CCCC)C=S
InChI
InChI=1S/C9H19NS/c1-3-5-7-10(9-11)8-6-4-2/h9H,3-8H2,1-2H3
InChIKey
CAFIJTOSFTXYRS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.89
Rotatable bonds
7
H-bond acceptors
1
Molar refractivity
55.04
TPSA
3.24
LogP / Solubility
WLOGP
2.85
MLOGP
2.5
XLogP3
2.8
Consensus LogP
2.72
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.76
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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