CAS RN: 1020665-66-0
“(1R,2R)-2-isothiocyanato-N,N-diMethyl-CyclohexanaMin”
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS1020665-66-0
- Purity/Analytical Methods: >99.0%
1020665-66-0 / trans-(1R,2R)-2-isothiocyanato-N,N-dimethylcyclohexan-1-amine
Cyclohexanamine, 2-isothiocyanato-N,N-dimethyl-, (1R,2R)- | (1R,2R)-2-isothiocyanato-N,N-dimethylcyclohexan-1-amine | AT51872
Basic Information
CAS
1020665-66-0
Multi CAS
No
Molecular Formula
C9H16N2S
Molecular Weight
184.300000
Exact Mass
184.103420
SMILES
CN(C)[C@@H]1CCCC[C@H]1N=C=S
InChI
InChI=1S/C9H16N2S/c1-11(2)9-6-4-3-5-8(9)10-7-12/h8-9H,3-6H2,1-2H3/t8-,9-/m1/s1
InChIKey
LMYQAGLOKDCFMQ-RKDXNWHRSA-N
Synonyms
Cyclohexanamine, 2-isothiocyanato-N,N-dimethyl-, (1R,2R)-
(1R,2R)-2-isothiocyanato-N,N-dimethylcyclohexan-1-amine
AT51872
(1R,2R)-2-Isothiocyanato-N,N-dimethylcyclohexanamine
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.89
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
54.76
TPSA
15.6
LogP / Solubility
WLOGP
1.96
MLOGP
1.72
XLogP3
2.9
Consensus LogP
2.19
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
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)
-2.45
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
2.5
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