CAS RN: 122828-98-2
3-amino-1-cyclohexyl-1-methylthiourea
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260125 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS122828-98-2
- Purity/Analytical Methods: >99.0%
122828-98-2 / 3-amino-1-cyclohexyl-1-methylthiourea
Basic Information
CAS
122828-98-2
Multi CAS
No
Molecular Formula
C8H17N3S
Molecular Weight
187.310000
Exact Mass
187.114319
SMILES
CN(C1CCCCC1)C(=S)NN
InChI
InChI=1S/C8H17N3S/c1-11(8(12)10-9)7-5-3-2-4-6-7/h7H,2-6,9H2,1H3,(H,10,12)
InChIKey
MCRILYZXLMKAEB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.88
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
54.56
TPSA
41.29
LogP / Solubility
WLOGP
1
MLOGP
0.88
XLogP3
1.2
Consensus LogP
1.03
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.83
Class (SILICOS-IT)
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)
-3.15
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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![CAS 122833-58-3 (1R,2R)-1,2-N,N’-BIS[(METHANE-SULFONYL)AMINO]-CYCLOHEXANE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/122833-58-3.gif)
