CAS RN: 2929-81-9
4-(DIMETHYLAMINO)BENZALDEHYDE THIOSEMICARBAZONE
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS2929-81-9
- Purity/Analytical Methods: >99.0%
2929-81-9 / [[4-(dimethylamino)phenyl]methylideneamino]thiourea
Basic Information
CAS
2929-81-9
Multi CAS
Yes
Molecular Formula
C10H14N4S
Molecular Weight
222.310000
Exact Mass
222.093918
InChI
InChI=1S/C10H14N4S/c1-14(2)9-5-3-8(4-6-9)7-12-13-10(11)15/h3-7H,1-2H3,(H3,11,13,15)
InChIKey
MUDHKEQEBJQRRG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
68.28
TPSA
53.65
LogP / Solubility
WLOGP
0.92
MLOGP
0.81
XLogP3
2
Consensus LogP
1.24
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.23
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)
-3.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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