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

C17H34N4O4S — CID 111971238

IUPACN-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\CCOCCC(C)C)NCCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H34N4O4S/c1-4-18-17(20-9-11-25-10-6-14(2)3)19-8-5-16(22)21-15-7-12-26(23,24)13-15/h14-15H,4-13H2,1-3H3,(H,21,22)(H2,18,19,20)
InChIKeyJLCYJPLTYBZAES-UHFFFAOYSA-N
MW390.55 g/mol
LogP0.30
Rot. Bonds11

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

N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propanamide (PubChem CID 111971238) has the molecular formula C17H34N4O4S and a molecular weight of 390.55 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propanamide
PubChem CID111971238
Molecular FormulaC17H34N4O4S
Molecular Weight390.55 g/mol
Exact Mass390.23
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\CCOCCC(C)C)NCCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H34N4O4S/c1-4-18-17(20-9-11-25-10-6-14(2)3)19-8-5-16(22)21-15-7-12-26(23,24)13-15/h14-15H,4-13H2,1-3H3,(H,21,22)(H2,18,19,20)
InChIKeyJLCYJPLTYBZAES-UHFFFAOYSA-N
XLogP0.30
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111971069
3-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 111397358
N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]propanamide
CID 111891139
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methylbutyl)guanidine
CID 111143342
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971492
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 111142358
3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 110965403
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111203293
N-cyclohexyl-2-[[ethylamino-[2-(3-methylbutoxy)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111970749
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-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111881150
1,3-diethyl-2-[2-(3-methylbutoxy)ethyl]guanidine
CID 110925969

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propanamide (CID 111971238) is N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propanamide is CCN/C(=N\CCOCCC(C)C)NCCC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propanamide?
The InChIKey is JLCYJPLTYBZAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O4S/c1-4-18-17(20-9-11-25-10-6-14(2)3)19-8-5-16(22)21-15-7-12-26(23,24)13-15/h14-15H,4-13H2,1-3H3,(H,21,22)(H2,18,19,20).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propanamide?
N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propanamide has a molecular weight of 390.55 g/mol, XLogP of 0.30, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111971238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).