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CAS 215175-55-6 N,N’-BIS(TERT-BUTOXYCARBONYL)-N,S-DIMETHYLISOTHIOUREA molecular structure lightbox
CAS RN: 215175-55-6

N,N’-BIS(TERT-BUTOXYCARBONYL)-N,S-DIMETHYLISOTHIOUREA

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251118 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS215175-55-6
  • Purity/Analytical Methods: >99.0%
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215175-55-6 / tert-butyl N-methyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]carbamate

Standard CAS: 215175-55-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
215175-55-6
Multi CAS
No
Molecular Formula
C13H24N2O4S
Molecular Weight
304.410000
Exact Mass
304.145678
SMILES
CC(C)(C)OC(=O)N=C(N(C)C(=O)OC(C)(C)C)SC
InChI
InChI=1S/C13H24N2O4S/c1-12(2,3)18-10(16)14-9(20-8)15(7)11(17)19-13(4,5)6/h1-8H3
InChIKey
UQWHBUZJEFLAHC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.77
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
81.18
TPSA
68.2

LogP / Solubility

WLOGP
3.51
MLOGP
3.1
XLogP3
3.3
Consensus LogP
3.3
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.09

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
1.5

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