CAS RN: 23256-33-9
DIMAPRIT DIHYDROCHLORIDE
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS23256-33-9
- Purity/Analytical Methods: >99.0%
23256-33-9 / 3-(dimethylamino)propyl carbamimidothioate;hydrochloride
Basic Information
CAS
23256-33-9
Multi CAS
No
Molecular Formula
C6H16ClN3S
Molecular Weight
197.730000
Exact Mass
197.075346
SMILES
CN(C)CCCSC(=N)N.Cl
InChI
InChI=1S/C6H15N3S.2ClH/c1-9(2)4-3-5-10-6(7)8;;/h3-5H2,1-2H3,(H3,7,8);2*1H
InChIKey
DFWCPLGXFMSUCW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
54.79
TPSA
53.11
LogP / Solubility
WLOGP
0.99
MLOGP
0.87
XLogP3
0.99
Consensus LogP
0.95
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.24
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)
-3.23
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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