![CAS 1173373-69-7 N-[(1S,2S)-2-(diMethylaMino)cyclohexyl]-N’-[[(1R,4aS,10aR)-1,2,3,4,4a,9,10,10a-octahydro-1,4a-diMethyl-7-(1-Methylethyl)-1-phenanthrenyl]Methyl]-Thiourea molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1173373-69-7.gif)
CAS RN: 1173373-69-7
N-[(1S,2S)-2-(diMethylaMino)cyclohexyl]-N’-[[(1R,4aS,10aR)-1,2,3,4,4a,9,10,10a-octahydro-1,4a-diMethyl-7-(1-Methylethyl)-1-phenanthrenyl]Methyl]-Thiourea
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250814 | 10mg / 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1173373-69-7
- Purity/Analytical Methods: >99.0%
1173373-69-7 / 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-[(1S,2S)-2-(dimethylamino)cyclohexyl]thiourea
1-((1S,2S)-2-(Dimethylamino)cyclohexyl)-3-(((1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl)methyl)thiourea | 18-[[[2beta-(Dimethylamino)cyclohexane-1alpha-yl]amino](thiocarbonyl)amino]abietane-8,11,13-triene | 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-[(1S,2S)-2-(dimethylamino)cyclohexyl]thiourea
Basic Information
CAS
1173373-69-7
Multi CAS
Yes
Molecular Formula
C29H47N3S
Molecular Weight
469.800000
Exact Mass
469.349070
SMILES
CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)CNC(=S)N[C@H]4CCCC[C@@H]4N(C)C)C
InChI
InChI=1S/C29H47N3S/c1-20(2)21-12-14-23-22(18-21)13-15-26-28(3,16-9-17-29(23,26)4)19-30-27(33)31-24-10-7-8-11-25(24)32(5)6/h12,14,18,20,24-26H,7-11,13,15-17,19H2,1-6H3,(H2,30,31,33)/t24-,25-,26-,28-,29+/m0/s1
InChIKey
ACZWNCFAAOWUCZ-ZWWPDORQSA-N
Synonyms
1-((1S,2S)-2-(Dimethylamino)cyclohexyl)-3-(((1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl)methyl)thiourea
18-[[[2beta-(Dimethylamino)cyclohexane-1alpha-yl]amino](thiocarbonyl)amino]abietane-8,11,13-triene
1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-[(1S,2S)-2-(dimethylamino)cyclohexyl]thiourea
CHEMBL2398553
N-[(1S,2S)-2-(Dimethylamino)cyclohexyl]-N'-[[(1R,4aS,10aR)-1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenyl]methyl]thiourea
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.76
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
145.12
TPSA
27.3
LogP / Solubility
WLOGP
6.16
MLOGP
5.45
XLogP3
7.5
Consensus LogP
6.37
Log S (ESOL)
-6.44
Class (ESOL)
Insoluble
Log S (Ali)
-7.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.42
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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