N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]propanamide

C16H32N4O3S — CID 111891139

IUPACN-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\CC(CC)CC)NCCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H32N4O3S/c1-4-13(5-2)11-19-16(17-6-3)18-9-7-15(21)20-14-8-10-24(22,23)12-14/h13-14H,4-12H2,1-3H3,(H,20,21)(H2,17,18,19)
InChIKeyCUNUUAZJWHRXRP-UHFFFAOYSA-N
MW360.52 g/mol
LogP0.67
Rot. Bonds9

About N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]propanamide

N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]propanamide (PubChem CID 111891139) has the molecular formula C16H32N4O3S and a molecular weight of 360.52 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]propanamide
PubChem CID111891139
Molecular FormulaC16H32N4O3S
Molecular Weight360.52 g/mol
Exact Mass360.22
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\CC(CC)CC)NCCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H32N4O3S/c1-4-13(5-2)11-19-16(17-6-3)18-9-7-15(21)20-14-8-10-24(22,23)12-14/h13-14H,4-12H2,1-3H3,(H,20,21)(H2,17,18,19)
InChIKeyCUNUUAZJWHRXRP-UHFFFAOYSA-N
XLogP0.67
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 50.67
H-Bond Donors ≤ 53
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-ethyl-N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propanamide
CID 111971238
1-[[[[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111570521
N-(1,1-dioxothiolan-3-yl)-3-(ethylcarbamothioylamino)propanamide
CID 43076178
3-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 111397358
1-[[[[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570520
3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 110965403
N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111535859
N-(1,1-dioxothiolan-3-yl)-3-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111881150
N-(1,1-dioxothiolan-3-yl)-3-(ethylamino)propanamide
CID 62831905
N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111854383
N-(1,1-dioxothiolan-3-yl)-3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide
CID 111161956
N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111603033

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]propanamide (CID 111891139) is N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]propanamide is CCN/C(=N\CC(CC)CC)NCCC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]propanamide?
The InChIKey is CUNUUAZJWHRXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O3S/c1-4-13(5-2)11-19-16(17-6-3)18-9-7-15(21)20-14-8-10-24(22,23)12-14/h13-14H,4-12H2,1-3H3,(H,20,21)(H2,17,18,19).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]propanamide?
N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]propanamide has a molecular weight of 360.52 g/mol, XLogP of 0.67, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111891139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).