N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide

C18H34N4O3S — CID 111734179

IUPACN-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide
SMILESCCN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)N1CCC(CC(C)C)C1
InChIInChI=1S/C18H34N4O3S/c1-4-19-18(22-9-6-15(12-22)11-14(2)3)20-8-5-17(23)21-16-7-10-26(24,25)13-16/h14-16H,4-13H2,1-3H3,(H,19,20)(H,21,23)
InChIKeyTXEAEYYRXGPPRU-UHFFFAOYSA-N
MW386.56 g/mol
LogP1.01
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide

N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide (PubChem CID 111734179) has the molecular formula C18H34N4O3S and a molecular weight of 386.56 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide
PubChem CID111734179
Molecular FormulaC18H34N4O3S
Molecular Weight386.56 g/mol
Exact Mass386.24
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide
SMILESCCN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)N1CCC(CC(C)C)C1
InChIInChI=1S/C18H34N4O3S/c1-4-19-18(22-9-6-15(12-22)11-14(2)3)20-8-5-17(23)21-16-7-10-26(24,25)13-16/h14-16H,4-13H2,1-3H3,(H,19,20)(H,21,23)
InChIKeyTXEAEYYRXGPPRU-UHFFFAOYSA-N
XLogP1.01
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
CID 111733946
N-butan-2-yl-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide
CID 111734817
3-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 111744486
3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
CID 109489976
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]propanamide;hydroiodide
CID 109428184
N-cyclopentyl-3-[[ethylamino-[3-(methoxymethyl)pyrrolidin-1-yl]methylidene]amino]propanamide
CID 111736603
ethyl 4-[[N'-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328420
ethyl 4-[[N'-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328419
3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 110983968
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide
CID 111734061
3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 110965403
N-cyclohexyl-3-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]propanamide
CID 111144644

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide (CID 111734179) is N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide is CCN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)N1CCC(CC(C)C)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide?
The InChIKey is TXEAEYYRXGPPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O3S/c1-4-19-18(22-9-6-15(12-22)11-14(2)3)20-8-5-17(23)21-16-7-10-26(24,25)13-16/h14-16H,4-13H2,1-3H3,(H,19,20)(H,21,23).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide?
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide has a molecular weight of 386.56 g/mol, XLogP of 1.01, 7 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-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide is sourced from PubChem (CID 111734179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).