N-(1,1-dioxothiolan-3-yl)-3-(ethylamino)propanamide

C9H18N2O3S — CID 62831905

IUPACN-(1,1-dioxothiolan-3-yl)-3-(ethylamino)propanamide
SMILESCCNCCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C9H18N2O3S/c1-2-10-5-3-9(12)11-8-4-6-15(13,14)7-8/h8,10H,2-7H2,1H3,(H,11,12)
InChIKeyMZBSEJSSXQMGPL-UHFFFAOYSA-N
MW234.32 g/mol
LogP-0.71
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-3-(ethylamino)propanamide

N-(1,1-dioxothiolan-3-yl)-3-(ethylamino)propanamide (PubChem CID 62831905) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-(ethylamino)propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-(ethylamino)propanamide
PubChem CID62831905
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-(ethylamino)propanamide
SMILESCCNCCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C9H18N2O3S/c1-2-10-5-3-9(12)11-8-4-6-15(13,14)7-8/h8,10H,2-7H2,1H3,(H,11,12)
InChIKeyMZBSEJSSXQMGPL-UHFFFAOYSA-N
XLogP-0.71
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-dioxothian-3-yl)-3-(ethylamino)propanamide
CID 63923533
N-(1,1-dioxothiolan-3-yl)butanamide
CID 18573523
N-(1,1-dioxothiolan-3-yl)-3-(ethylcarbamothioylamino)propanamide
CID 43076178
3-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]propanoic acid
CID 43466548
6-[(1,1-dioxothiolan-3-yl)amino]-6-oxohexanoic acid
CID 43529555
3-amino-N-(1,1-dioxothiolan-3-yl)propanamide;hydrochloride
CID 42943455
3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 110965403
N-(1,1-dioxothiolan-3-yl)-3-(pyridin-4-ylmethylamino)propanamide
CID 109023938
3-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109021800
N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]propanamide
CID 111891139
N-(1,1-dioxothiolan-3-yl)-3-[(3-methylphenyl)methylamino]propanamide
CID 109019597
2-(1,1-dioxothian-4-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 110852811

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-(ethylamino)propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-(ethylamino)propanamide (CID 62831905) is N-(1,1-dioxothiolan-3-yl)-3-(ethylamino)propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-(ethylamino)propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-(ethylamino)propanamide is CCNCCC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-(ethylamino)propanamide?
The InChIKey is MZBSEJSSXQMGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-2-10-5-3-9(12)11-8-4-6-15(13,14)7-8/h8,10H,2-7H2,1H3,(H,11,12).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-(ethylamino)propanamide?
N-(1,1-dioxothiolan-3-yl)-3-(ethylamino)propanamide has a molecular weight of 234.32 g/mol, XLogP of -0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-(ethylamino)propanamide is sourced from PubChem (CID 62831905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).