N-(3-aminodithiiran-3-yl)-3-(2,5-dioxopyrrol-1-yl)propanamide

C8H9N3O3S2 — CID 58932750

IUPACN-(3-aminodithiiran-3-yl)-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESNC1(NC(=O)CCN2C(=O)C=CC2=O)SS1
InChIInChI=1S/C8H9N3O3S2/c9-8(15-16-8)10-5(12)3-4-11-6(13)1-2-7(11)14/h1-2H,3-4,9H2,(H,10,12)
InChIKeyYTGNFNQOLHBSSS-UHFFFAOYSA-N
MW259.31 g/mol
LogP-0.62
Rot. Bonds4

About N-(3-aminodithiiran-3-yl)-3-(2,5-dioxopyrrol-1-yl)propanamide

N-(3-aminodithiiran-3-yl)-3-(2,5-dioxopyrrol-1-yl)propanamide (PubChem CID 58932750) has the molecular formula C8H9N3O3S2 and a molecular weight of 259.31 g/mol. Its IUPAC name is N-(3-aminodithiiran-3-yl)-3-(2,5-dioxopyrrol-1-yl)propanamide.

Molecular Properties

Compound NameN-(3-aminodithiiran-3-yl)-3-(2,5-dioxopyrrol-1-yl)propanamide
PubChem CID58932750
Molecular FormulaC8H9N3O3S2
Molecular Weight259.31 g/mol
Exact Mass259.01
IUPAC NameN-(3-aminodithiiran-3-yl)-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESNC1(NC(=O)CCN2C(=O)C=CC2=O)SS1
InChIInChI=1S/C8H9N3O3S2/c9-8(15-16-8)10-5(12)3-4-11-6(13)1-2-7(11)14/h1-2H,3-4,9H2,(H,10,12)
InChIKeyYTGNFNQOLHBSSS-UHFFFAOYSA-N
XLogP-0.62
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminodithiiran-3-yl)-3-(2,5-dioxopyrrol-1-yl)propanamide?
The IUPAC name of N-(3-aminodithiiran-3-yl)-3-(2,5-dioxopyrrol-1-yl)propanamide (CID 58932750) is N-(3-aminodithiiran-3-yl)-3-(2,5-dioxopyrrol-1-yl)propanamide.
What is the SMILES notation for N-(3-aminodithiiran-3-yl)-3-(2,5-dioxopyrrol-1-yl)propanamide?
The canonical SMILES for N-(3-aminodithiiran-3-yl)-3-(2,5-dioxopyrrol-1-yl)propanamide is NC1(NC(=O)CCN2C(=O)C=CC2=O)SS1.
What is the InChIKey of N-(3-aminodithiiran-3-yl)-3-(2,5-dioxopyrrol-1-yl)propanamide?
The InChIKey is YTGNFNQOLHBSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O3S2/c9-8(15-16-8)10-5(12)3-4-11-6(13)1-2-7(11)14/h1-2H,3-4,9H2,(H,10,12).
What are the key properties of N-(3-aminodithiiran-3-yl)-3-(2,5-dioxopyrrol-1-yl)propanamide?
N-(3-aminodithiiran-3-yl)-3-(2,5-dioxopyrrol-1-yl)propanamide has a molecular weight of 259.31 g/mol, XLogP of -0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminodithiiran-3-yl)-3-(2,5-dioxopyrrol-1-yl)propanamide is sourced from PubChem (CID 58932750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).