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CAS 10413-35-1 2-aMino-4-isopropylthiophene-3-carbonitrile molecular structure lightbox
CAS RN: 10413-35-1

2-aMino-4-isopropylthiophene-3-carbonitrile

  • Product code: SSC-005899
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 10413-35-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

10413-35-1 / 2-amino-4-propan-2-ylthiophene-3-carbonitrile

2-amino-4-isopropylthiophene-3-carbonitrile | MFCD10695775 | 2-amino-4-propan-2-ylthiophene-3-carbonitrile

Standard CAS: 10413-35-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
10413-35-1
Multi CAS
No
Molecular Formula
C8H10N2S
Molecular Weight
166.250000
Exact Mass
166.056470
SMILES
CC(C)C1=CSC(=C1C#N)N
InChI
InChI=1S/C8H10N2S/c1-5(2)7-4-11-8(10)6(7)3-9/h4-5H,10H2,1-2H3
InChIKey
XZOSPVPFYDLNQL-UHFFFAOYSA-N
Synonyms
2-amino-4-isopropylthiophene-3-carbonitrile MFCD10695775 2-amino-4-propan-2-ylthiophene-3-carbonitrile 2-AMINO-4-(PROPAN-2-YL)THIOPHENE-3-CARBONITRILE SCHEMBL10713034

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.54
TPSA
49.81

LogP / Solubility

WLOGP
2.33
MLOGP
2.04
XLogP3
2.7
Consensus LogP
2.36
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.08

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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