CAS RN: 1320360-86-8
HydroxyMethylidene thione
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.20250108 | 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1320360-86-8
- Purity/Analytical Methods: >99.0%
1320360-86-8 / 4-(4-methylpiperazin-1-yl)-2-sulfanylidene-1,5-dihydro-1,5-benzodiazepine-3-carbaldehyde
Basic Information
CAS
1320360-86-8
Multi CAS
No
Molecular Formula
C15H18N4OS
Molecular Weight
302.400000
Exact Mass
302.120132
SMILES
CN1CCN(CC1)C2=C(C(=S)NC3=CC=CC=C3N2)C=O
InChI
InChI=1S/C15H18N4OS/c1-18-6-8-19(9-7-18)14-11(10-20)15(21)17-13-5-3-2-4-12(13)16-14/h2-5,10,16H,6-9H2,1H3,(H,17,21)
InChIKey
PAMJDHCSSZUOEW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
88.45
TPSA
47.61
LogP / Solubility
WLOGP
1.51
MLOGP
1.34
XLogP3
1.4
Consensus LogP
1.42
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.12
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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