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CAS 232280-88-5 5-AMINOMETHYL-THIOPHENE-3-CARBONITRILE molecular structure lightbox
CAS RN: 232280-88-5

5-AMINOMETHYL-THIOPHENE-3-CARBONITRILE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250517 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS232280-88-5
  • Purity/Analytical Methods: >99.0%
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232280-88-5 / 5-(aminomethyl)thiophene-3-carbonitrile

Standard CAS: 232280-88-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
232280-88-5
Multi CAS
No
Molecular Formula
C6H6N2S
Molecular Weight
138.190000
Exact Mass
138.025169
SMILES
C1=C(SC=C1C#N)CN
InChI
InChI=1S/C6H6N2S/c7-2-5-1-6(3-8)9-4-5/h1,4H,3,8H2
InChIKey
OSDGTEZAPBYUQX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
36.93
TPSA
49.81

LogP / Solubility

WLOGP
1.08
MLOGP
0.94
XLogP3
0.2
Consensus LogP
0.74
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-1.47
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.57
Class (SILICOS-IT)
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)
-2.8

Drug-likeness / Medicinal Chemistry

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

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