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CAS 2626-52-0 3-(DIETHYLAMINO)PROPYL ISOTHIOCYANATE molecular structure lightbox
CAS RN: 2626-52-0

3-(DIETHYLAMINO)PROPYL ISOTHIOCYANATE

Product Availability

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260425 1g In stock Shanghai, Shandong Inquiry
Batchno.20250119 200mg In stock Shanghai Inquiry
  • Product code: starshine_CAS2626-52-0
  • Purity/Analytical Methods: >99.0%
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2626-52-0 / N,N-diethyl-3-isothiocyanatopropan-1-amine

Standard CAS: 2626-52-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2626-52-0
Multi CAS
No
Molecular Formula
C8H16N2S
Molecular Weight
172.290000
Exact Mass
172.103420
SMILES
CCN(CC)CCCN=C=S
InChI
InChI=1S/C8H16N2S/c1-3-10(4-2)7-5-6-9-8-11/h3-7H2,1-2H3
InChIKey
QPBVKSLJBRCKIF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.88
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
52.3
TPSA
15.6

LogP / Solubility

WLOGP
1.82
MLOGP
1.6
XLogP3
2.7
Consensus LogP
2.04
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.01
Class (SILICOS-IT)
Poorly 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)
-2.48

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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