1-ethyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

C19H29IN4OS2 — CID 111966252

IUPAC1-ethyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccs1)NCC(c1cccs1)N1CCOC(C)C1.I
InChIInChI=1S/C19H28N4OS2.HI/c1-3-20-19(21-12-16-6-4-10-25-16)22-13-17(18-7-5-11-26-18)23-8-9-24-15(2)14-23;/h4-7,10-11,15,17H,3,8-9,12-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyXORLLFLUPNMCDD-UHFFFAOYSA-N
MW520.51 g/mol
LogP3.94
Rot. Bonds7

About 1-ethyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111966252) has the molecular formula C19H29IN4OS2 and a molecular weight of 520.51 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111966252
Molecular FormulaC19H29IN4OS2
Molecular Weight520.51 g/mol
Exact Mass520.08
IUPAC Name1-ethyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccs1)NCC(c1cccs1)N1CCOC(C)C1.I
InChIInChI=1S/C19H28N4OS2.HI/c1-3-20-19(21-12-16-6-4-10-25-16)22-13-17(18-7-5-11-26-18)23-8-9-24-15(2)14-23;/h4-7,10-11,15,17H,3,8-9,12-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyXORLLFLUPNMCDD-UHFFFAOYSA-N
XLogP3.94
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.51
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257440
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine
CID 111997263
1-ethyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111966013
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine
CID 109419508
1-ethyl-3-(3-methylbutyl)-2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111965952
1-ethyl-3-(2-methoxyethyl)-2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111965892
1-cyclopentyl-3-ethyl-2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111965976
1-ethyl-2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-prop-2-enylguanidine
CID 111965961
N,N-dimethyl-2-[[[[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]amino]-(2-methylpropylamino)methylidene]amino]acetamide
CID 110033391
1-(3-ethoxypropyl)-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111966172
2-methyl-1-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-(2-methylsulfanylethyl)guanidine
CID 111966339
1-(3-methoxypropyl)-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine
CID 111965941

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111966252) is 1-ethyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccs1)NCC(c1cccs1)N1CCOC(C)C1.I.
What is the InChIKey of 1-ethyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is XORLLFLUPNMCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS2.HI/c1-3-20-19(21-12-16-6-4-10-25-16)22-13-17(18-7-5-11-26-18)23-8-9-24-15(2)14-23;/h4-7,10-11,15,17H,3,8-9,12-14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 520.51 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111966252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).