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CAS 1042777-99-0 5-(2-(pyrrolidin-1-yl)ethylthio)thiazol-2-amine molecular structure lightbox
CAS RN: 1042777-99-0

5-(2-(pyrrolidin-1-yl)ethylthio)thiazol-2-amine

  • Product code: SSC-006033
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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 1042777-99-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1042777-99-0 / 5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3-thiazol-2-amine

5-(2-(pyrrolidin-1-yl)ethylthio)thiazol-2-amine | 5-((2-(pyrrolidin-1-yl)ethyl)thio)thiazol-2-amine | MFCD11171355

Standard CAS: 1042777-99-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1042777-99-0
Multi CAS
No
Molecular Formula
C9H15N3S2
Molecular Weight
229.400000
Exact Mass
229.070740
SMILES
C1CCN(C1)CCSC2=CN=C(S2)N
InChI
InChI=1S/C9H15N3S2/c10-9-11-7-8(14-9)13-6-5-12-3-1-2-4-12/h7H,1-6H2,(H2,10,11)
InChIKey
NFRDWNOGNVXNKY-UHFFFAOYSA-N
Synonyms
5-(2-(pyrrolidin-1-yl)ethylthio)thiazol-2-amine 5-((2-(pyrrolidin-1-yl)ethyl)thio)thiazol-2-amine MFCD11171355 5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3-thiazol-2-amine SCHEMBL1347559

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
62.92
TPSA
42.15

LogP / Solubility

WLOGP
1.91
MLOGP
1.69
XLogP3
2
Consensus LogP
1.87
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.22
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)
-2.76

Drug-likeness / Medicinal Chemistry

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

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