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CAS 1124383-00-1 ethyl {[(3-broMopyridin-2-yl)aMino]carbonothioyl}carbaMate molecular structure lightbox
CAS RN: 1124383-00-1

ethyl {[(3-broMopyridin-2-yl)aMino]carbonothioyl}carbaMate

  • Product code: SSC-012873
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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 1124383-00-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1124383-00-1 / ethyl N-[(3-bromo-2-pyridinyl)carbamothioyl]carbamate

ETHYL AMINON-(3-BROMOPYRIDIN-2-YL)METHANETHIOCARBAMATE | MFCD28137627 | ethyl N-[(3-bromopyridin-2-yl)carbamothioyl]carbamate

Standard CAS: 1124383-00-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1124383-00-1
Multi CAS
Yes
Molecular Formula
C9H10BrN3O2S
Molecular Weight
304.170000
Exact Mass
302.967710
SMILES
CCOC(=O)NC(=S)NC1=C(C=CC=N1)Br
InChI
InChI=1S/C9H10BrN3O2S/c1-2-15-9(14)13-8(16)12-7-6(10)4-3-5-11-7/h3-5H,2H2,1H3,(H2,11,12,13,14,16)
InChIKey
KIEUKZNLWJFVON-UHFFFAOYSA-N
Synonyms
ETHYL AMINON-(3-BROMOPYRIDIN-2-YL)METHANETHIOCARBAMATE MFCD28137627 ethyl N-[(3-bromopyridin-2-yl)carbamothioyl]carbamate ethyl {[(3-bromopyridin-2-yl)amino]carbonothioyl}carbamate SCHEMBL1691036

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
68.32
TPSA
63.25

LogP / Solubility

WLOGP
2.29
MLOGP
2.03
XLogP3
2.6
Consensus LogP
2.31
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.95

Drug-likeness / Medicinal Chemistry

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

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