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CAS 21048-05-5 Thiobenzoic acid 1-methylhydrazide molecular structure lightbox
CAS RN: 21048-05-5

Thiobenzoic acid 1-methylhydrazide

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250929 100mg / 250mg / 1g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: starshine_CAS21048-05-5
  • Purity/Analytical Methods: >99.0%
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21048-05-5 / N-methylbenzenecarbothiohydrazide

Standard CAS: 21048-05-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21048-05-5
Multi CAS
No
Molecular Formula
C8H10N2S
Molecular Weight
166.250000
Exact Mass
166.056470
SMILES
CN(C(=S)C1=CC=CC=C1)N
InChI
InChI=1S/C8H10N2S/c1-10(9)8(11)7-5-3-2-4-6-7/h2-6H,9H2,1H3
InChIKey
JJZFQYXZSXBTEC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.09
TPSA
29.26

LogP / Solubility

WLOGP
1.17
MLOGP
1.02
XLogP3
1.2
Consensus LogP
1.13
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-1.77
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)
-2.91

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

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