N-[2-[(3-aminodithiiran-3-yl)oxyamino]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

C10H14N4O4S2 — CID 58932760

IUPACN-[2-[(3-aminodithiiran-3-yl)oxyamino]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESNC1(ONCCNC(=O)CCN2C(=O)C=CC2=O)SS1
InChIInChI=1S/C10H14N4O4S2/c11-10(19-20-10)18-13-5-4-12-7(15)3-6-14-8(16)1-2-9(14)17/h1-2,13H,3-6,11H2,(H,12,15)
InChIKeyULOVEIHOOLRFLM-UHFFFAOYSA-N
MW318.38 g/mol
LogP-1.10
Rot. Bonds8

About N-[2-[(3-aminodithiiran-3-yl)oxyamino]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

N-[2-[(3-aminodithiiran-3-yl)oxyamino]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (PubChem CID 58932760) has the molecular formula C10H14N4O4S2 and a molecular weight of 318.38 g/mol. Its IUPAC name is N-[2-[(3-aminodithiiran-3-yl)oxyamino]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-[(3-aminodithiiran-3-yl)oxyamino]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
PubChem CID58932760
Molecular FormulaC10H14N4O4S2
Molecular Weight318.38 g/mol
Exact Mass318.05
IUPAC NameN-[2-[(3-aminodithiiran-3-yl)oxyamino]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESNC1(ONCCNC(=O)CCN2C(=O)C=CC2=O)SS1
InChIInChI=1S/C10H14N4O4S2/c11-10(19-20-10)18-13-5-4-12-7(15)3-6-14-8(16)1-2-9(14)17/h1-2,13H,3-6,11H2,(H,12,15)
InChIKeyULOVEIHOOLRFLM-UHFFFAOYSA-N
XLogP-1.10
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-aminodithiiran-3-yl)oxyamino]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The IUPAC name of N-[2-[(3-aminodithiiran-3-yl)oxyamino]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (CID 58932760) is N-[2-[(3-aminodithiiran-3-yl)oxyamino]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.
What is the SMILES notation for N-[2-[(3-aminodithiiran-3-yl)oxyamino]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The canonical SMILES for N-[2-[(3-aminodithiiran-3-yl)oxyamino]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is NC1(ONCCNC(=O)CCN2C(=O)C=CC2=O)SS1.
What is the InChIKey of N-[2-[(3-aminodithiiran-3-yl)oxyamino]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The InChIKey is ULOVEIHOOLRFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O4S2/c11-10(19-20-10)18-13-5-4-12-7(15)3-6-14-8(16)1-2-9(14)17/h1-2,13H,3-6,11H2,(H,12,15).
What are the key properties of N-[2-[(3-aminodithiiran-3-yl)oxyamino]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
N-[2-[(3-aminodithiiran-3-yl)oxyamino]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide has a molecular weight of 318.38 g/mol, XLogP of -1.10, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-aminodithiiran-3-yl)oxyamino]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is sourced from PubChem (CID 58932760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).