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CAS 1056841-63-4 3,4-Thiophenedicarbonitrile, 2,5-dibromo- molecular structure lightbox
CAS RN: 1056841-63-4

3,4-Thiophenedicarbonitrile, 2,5-dibromo-

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Batchno.20250118 50mg / 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1056841-63-4
  • Purity/Analytical Methods: >99.0%
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1056841-63-4 / 2,5-dibromothiophene-3,4-dicarbonitrile

2,5-dibromothiophene-3,4-dicarbonitrile | dibromothiophene-3,4-dicarbonitrile | C6Br2N2S

Standard CAS: 1056841-63-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1056841-63-4
Multi CAS
No
Molecular Formula
C6Br2N2S
Molecular Weight
291.950000
Exact Mass
291.812840
SMILES
C(#N)C1=C(SC(=C1C#N)Br)Br
InChI
InChI=1S/C6Br2N2S/c7-5-3(1-9)4(2-10)6(8)11-5
InChIKey
TUSNKPAYLNZNIL-UHFFFAOYSA-N
Synonyms
2,5-dibromothiophene-3,4-dicarbonitrile dibromothiophene-3,4-dicarbonitrile C6Br2N2S SCHEMBL1164397 MFCD30292775

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
H-bond acceptors
3
Molar refractivity
49.15
TPSA
47.58

LogP / Solubility

WLOGP
3.02
MLOGP
2.67
XLogP3
3.1
Consensus LogP
2.93
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.06
Class (SILICOS-IT)
Slightly 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)
-2.36

Drug-likeness / Medicinal Chemistry

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

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