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CAS 955399-45-8 1H-1,4-Diazepine-1-carbothioamide, 4-acetylhexahydro- molecular structure lightbox
CAS RN: 955399-45-8

1H-1,4-Diazepine-1-carbothioamide, 4-acetylhexahydro-

  • Product code: SSC-210996
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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 955399-45-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

955399-45-8 / 4-acetyl-1,4-diazepane-1-carbothioamide

Standard CAS: 955399-45-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
955399-45-8
Multi CAS
No
Molecular Formula
C8H15N3OS
Molecular Weight
201.290000
Exact Mass
201.093583
InChI
InChI=1S/C8H15N3OS/c1-7(12)10-3-2-4-11(6-5-10)8(9)13/h2-6H2,1H3,(H2,9,13)
InChIKey
RMWPCAUIHVQKMN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.75
H-bond acceptors
2
H-bond donors
1
Molar refractivity
55.23
TPSA
49.57

LogP / Solubility

WLOGP
-0.22
MLOGP
-0.19
XLogP3
-0.6
Consensus LogP
-0.34
Log S (ESOL)
-0.95
Class (ESOL)
Very soluble
Log S (Ali)
-1.05
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.79
Class (SILICOS-IT)
Very 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)
-4.1

Drug-likeness / Medicinal Chemistry

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

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