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CAS 7072-40-4 S-(3-AMINOPROPYL)ISOTHIOUREA DIHYDROBROMIDE molecular structure lightbox
CAS RN: 7072-40-4

S-(3-AMINOPROPYL)ISOTHIOUREA DIHYDROBROMIDE

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250703 10mg In stock Inquiry
Batchno.20250729 250mg In stock Inquiry
Batchno.20251204 50mg In stock Inquiry
  • Product code: starshine_CAS7072-40-4
  • Purity/Analytical Methods: >99.0%
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7072-40-4 / 3-aminopropyl carbamimidothioate;dihydrobromide

Standard CAS: 7072-40-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
7072-40-4
Multi CAS
Yes
Molecular Formula
C4H13BR2N3S
Molecular Weight
295.040000
Exact Mass
294.917640
InChI
InChI=1S/C4H11N3S.2BrH/c5-2-1-3-8-4(6)7;;/h1-3,5H2,(H3,6,7);2*1H
InChIKey
JBTDFRNUVWFUGL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.75
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
58.69
TPSA
75.89

LogP / Solubility

WLOGP
1.12
MLOGP
0.99
XLogP3
1.12
Consensus LogP
1.08
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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