methyl 6-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide

C15H26IN3O2S — CID 111938946

IUPACmethyl 6-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCCCCCC(=O)OC.I
InChIInChI=1S/C15H25N3O2S.HI/c1-3-16-15(18-11-13-8-10-21-12-13)17-9-6-4-5-7-14(19)20-2;/h8,10,12H,3-7,9,11H2,1-2H3,(H2,16,17,18);1H
InChIKeyRKTLTGGHMLPZQB-UHFFFAOYSA-N
MW439.36 g/mol
LogP3.15
Rot. Bonds9

About methyl 6-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide

methyl 6-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide (PubChem CID 111938946) has the molecular formula C15H26IN3O2S and a molecular weight of 439.36 g/mol. Its IUPAC name is methyl 6-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 6-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide
PubChem CID111938946
Molecular FormulaC15H26IN3O2S
Molecular Weight439.36 g/mol
Exact Mass439.08
IUPAC Namemethyl 6-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCCCCCC(=O)OC.I
InChIInChI=1S/C15H25N3O2S.HI/c1-3-16-15(18-11-13-8-10-21-12-13)17-9-6-4-5-7-14(19)20-2;/h8,10,12H,3-7,9,11H2,1-2H3,(H2,16,17,18);1H
InChIKeyRKTLTGGHMLPZQB-UHFFFAOYSA-N
XLogP3.15
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.36
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 6-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide with MolForge

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Related Compounds

methyl 5-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111900506
methyl 7-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111703799
methyl 6-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111956610
1-ethyl-3-propyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111225748
methyl 7-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111201051
tert-butyl N-[3-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]propyl]carbamate
CID 111887439
1-ethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941152
methyl 6-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]hexanoate
CID 111704364
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939436
methyl 5-[[N-ethyl-N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]amino]pentanoate
CID 111655150
methyl 6-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111218132
1-ethyl-3-(4-phenylmethoxybutyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111939903

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide?
The IUPAC name of methyl 6-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide (CID 111938946) is methyl 6-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide.
What is the SMILES notation for methyl 6-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide?
The canonical SMILES for methyl 6-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide is CCN/C(=N\Cc1ccsc1)NCCCCCC(=O)OC.I.
What is the InChIKey of methyl 6-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide?
The InChIKey is RKTLTGGHMLPZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S.HI/c1-3-16-15(18-11-13-8-10-21-12-13)17-9-6-4-5-7-14(19)20-2;/h8,10,12H,3-7,9,11H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of methyl 6-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide?
methyl 6-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide has a molecular weight of 439.36 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide is sourced from PubChem (CID 111938946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).