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CAS 1002-19-3 3-[(3-AMINO-3-OXOPROPYL)DITHIO]PROPANAMIDE molecular structure lightbox
CAS RN: 1002-19-3

3-[(3-AMINO-3-OXOPROPYL)DITHIO]PROPANAMIDE

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Batchno.20250327 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1002-19-3
  • Purity/Analytical Methods: >99.0%
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1002-19-3 / 3-[(3-amino-3-oxopropyl)disulfanyl]propanamide

Propanamide, 3,3'-dithiobis- | Dithiobispropionimidate | DTXSID80143005

Standard CAS: 1002-19-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1002-19-3
Multi CAS
Yes
Molecular Formula
C6H12N2O2S2
Molecular Weight
208.300000
Exact Mass
208.034020
SMILES
C(CSSCCC(=O)N)C(=O)N
InChI
InChI=1S/C6H12N2O2S2/c7-5(9)1-3-11-12-4-2-6(8)10/h1-4H2,(H2,7,9)(H2,8,10)
InChIKey
GJXCLGKEGAGUQC-UHFFFAOYSA-N
Synonyms
Propanamide, 3,3'-dithiobis- Dithiobispropionimidate DTXSID80143005 RefChem:135195 DTXCID4065496

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.67
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
52.54
TPSA
86.18

LogP / Solubility

WLOGP
0.12
MLOGP
0.11
XLogP3
-1.4
Consensus LogP
-0.39
Log S (ESOL)
-0.74
Class (ESOL)
Very soluble
Log S (Ali)
-1.35
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.95
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.91

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

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