![CAS 1046493-35-9 N-[(1R,2R)-2-(diMethylaMino)cyclohexyl]-N’-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-Thiourea molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1046493-35-9.gif)
CAS RN: 1046493-35-9
N-[(1R,2R)-2-(diMethylaMino)cyclohexyl]-N’-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-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.20250416 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1046493-35-9
- Purity/Analytical Methods: >99.0%
1046493-35-9 / 1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]thiourea
N-[(1R,2R)-2-(Dimethylamino)cyclohexyl]-N'-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]thiourea | 1-((1R,2R)-2-(dimethylamino)cyclohexyl)-3-((1S,2R)-2-hydroxy-1,2-diphenylethyl)thiourea | MFCD30541695
Basic Information
CAS
1046493-35-9
Multi CAS
Yes
Molecular Formula
C23H31N3OS
Molecular Weight
397.600000
Exact Mass
397.218784
SMILES
CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](C2=CC=CC=C2)[C@@H](C3=CC=CC=C3)O
InChI
InChI=1S/C23H31N3OS/c1-26(2)20-16-10-9-15-19(20)24-23(28)25-21(17-11-5-3-6-12-17)22(27)18-13-7-4-8-14-18/h3-8,11-14,19-22,27H,9-10,15-16H2,1-2H3,(H2,24,25,28)/t19-,20-,21+,22-/m1/s1
InChIKey
BIOUFBCQNRENED-YUMYIRISSA-N
Synonyms
N-[(1R,2R)-2-(Dimethylamino)cyclohexyl]-N'-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]thiourea
1-((1R,2R)-2-(dimethylamino)cyclohexyl)-3-((1S,2R)-2-hydroxy-1,2-diphenylethyl)thiourea
MFCD30541695
1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]thiourea
N-[(1R2R)-2-(Dimethylamino)cyclohexyl]-N'-[(1S2R)-2-hydroxy-12-diphenylethyl]thiourea
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
119.19
TPSA
47.53
LogP / Solubility
WLOGP
3.8
MLOGP
3.37
XLogP3
3.7
Consensus LogP
3.62
Log S (ESOL)
-4.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.12
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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