3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide

C18H29IN4OS2 — CID 109455497

IUPAC3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1cccs1)N(C)Cc1csc(C(C)OC)n1.I
InChIInChI=1S/C18H28N4OS2.HI/c1-6-19-18(20-10-13(2)16-8-7-9-24-16)22(4)11-15-12-25-17(21-15)14(3)23-5;/h7-9,12-14H,6,10-11H2,1-5H3,(H,19,20);1H
InChIKeyJLRVQSMFWPRLTM-UHFFFAOYSA-N
MW508.50 g/mol
LogP4.73
Rot. Bonds8

About 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide

3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 109455497) has the molecular formula C18H29IN4OS2 and a molecular weight of 508.50 g/mol. Its IUPAC name is 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID109455497
Molecular FormulaC18H29IN4OS2
Molecular Weight508.50 g/mol
Exact Mass508.08
IUPAC Name3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1cccs1)N(C)Cc1csc(C(C)OC)n1.I
InChIInChI=1S/C18H28N4OS2.HI/c1-6-19-18(20-10-13(2)16-8-7-9-24-16)22(4)11-15-12-25-17(21-15)14(3)23-5;/h7-9,12-14H,6,10-11H2,1-5H3,(H,19,20);1H
InChIKeyJLRVQSMFWPRLTM-UHFFFAOYSA-N
XLogP4.73
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 54.73
H-Bond Donors ≤ 51
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

2-[2-(diethylamino)propyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109457195
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-propylguanidine
CID 109456260
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
CID 109456196
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-[(4-methoxyphenyl)methyl]-1-methylguanidine
CID 109455226
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine;hydroiodide
CID 109455555
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-(2-methoxy-2-methylpropyl)-1-methylguanidine
CID 109454704
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 109455137
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine;hydroiodide
CID 109455511
2-[(4-bromothiophen-2-yl)methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109456855
3-[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 109455547
3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109456891
2-(3-anilinopropyl)-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
CID 109456626

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 109455497) is 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)c1cccs1)N(C)Cc1csc(C(C)OC)n1.I.
What is the InChIKey of 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is JLRVQSMFWPRLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4OS2.HI/c1-6-19-18(20-10-13(2)16-8-7-9-24-16)22(4)11-15-12-25-17(21-15)14(3)23-5;/h7-9,12-14H,6,10-11H2,1-5H3,(H,19,20);1H.
What are the key properties of 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide?
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 508.50 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109455497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).