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CAS 1022367-69-6 1-Piperidinecarboxylic acid, 4-[[[(3,5-dichlorophenyl)amino]thioxomethyl]amino]-, ethyl ester molecular structure lightbox
CAS RN: 1022367-69-6

1-Piperidinecarboxylic acid, 4-[[[(3,5-dichlorophenyl)amino]thioxomethyl]amino]-, ethyl ester

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250405 100mg Out of stock Inquiry
Batchno.20260129 10mg In stock Shanghai Inquiry
Batchno.20260205 25mg In stock Shanghai Inquiry
Batchno.20260225 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1022367-69-6
  • Purity/Analytical Methods: >99.0%
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1022367-69-6 / ethyl 4-[(3,5-dichlorophenyl)carbamothioylamino]piperidine-1-carboxylate

Ethyl 4-(3-(3,5-dichlorophenyl)thioureido)piperidine-1-carboxylate | RefChem:921270 | TT01001

Standard CAS: 1022367-69-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1022367-69-6
Multi CAS
No
Molecular Formula
C15H19Cl2N3O2S
Molecular Weight
376.300000
Exact Mass
375.057503
SMILES
CCOC(=O)N1CCC(CC1)NC(=S)NC2=CC(=CC(=C2)Cl)Cl
InChI
InChI=1S/C15H19Cl2N3O2S/c1-2-22-15(21)20-5-3-12(4-6-20)18-14(23)19-13-8-10(16)7-11(17)9-13/h7-9,12H,2-6H2,1H3,(H2,18,19,23)
InChIKey
IBKBNNZZQOIWCI-UHFFFAOYSA-N
Synonyms
Ethyl 4-(3-(3,5-dichlorophenyl)thioureido)piperidine-1-carboxylate RefChem:921270 TT01001 Ethyl4-(3-(3,5-dichlorophenyl)thioureido)piperidine-1-carboxylate ethyl 4-[(3,5-dichlorophenyl)carbamothioylamino]piperidine-1-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
97.44
TPSA
53.6

LogP / Solubility

WLOGP
3.9
MLOGP
3.45
XLogP3
3.6
Consensus LogP
3.65
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.7
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.25

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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