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CAS 2991427-35-9 N-(3-Chlorophenyl)-2-(quinolin-8-ylsulfonyl)hydrazine-1-carbothioamide molecular structure lightbox
CAS RN: 2991427-35-9

N-(3-Chlorophenyl)-2-(quinolin-8-ylsulfonyl)hydrazine-1-carbothioamide

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250728 5mg / 25mg Confirm by inquiry Shanghai Inquiry
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2991427-35-9 / 1-(3-chlorophenyl)-3-(quinolin-8-ylsulfonylamino)thiourea

QST4 | N-(3-Chlorophenyl)-2-(quinolin-8-ylsulfonyl)hydrazine-1-carbothioamide | orb1944734

Standard CAS: 2991427-35-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2991427-35-9
Multi CAS
No
Molecular Formula
C16H13CLN4O2S2
Molecular Weight
392.900000
Exact Mass
392.016846
SMILES
C1=CC2=C(C(=C1)S(=O)(=O)NNC(=S)NC3=CC(=CC=C3)Cl)N=CC=C2
InChI
InChI=1S/C16H13ClN4O2S2/c17-12-6-2-7-13(10-12)19-16(24)20-21-25(22,23)14-8-1-4-11-5-3-9-18-15(11)14/h1-10,21H,(H2,19,20,24)
InChIKey
UMUSCELIFFRVEU-UHFFFAOYSA-N
Synonyms
QST4 N-(3-Chlorophenyl)-2-(quinolin-8-ylsulfonyl)hydrazine-1-carbothioamide orb1944734 HY-156421 CS-0900934

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
16
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
102.87
TPSA
83.12

LogP / Solubility

WLOGP
3.07
MLOGP
2.72
XLogP3
2.3
Consensus LogP
2.7
Log S (ESOL)
-4.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.24
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.94

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
2.5

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