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

C16H30IN5OS — CID 111022080

IUPAC1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCOCC1)NCCc1csc(C)n1.I
InChIInChI=1S/C16H29N5OS.HI/c1-4-17-16(18-6-5-15-12-23-14(3)20-15)19-11-13(2)21-7-9-22-10-8-21;/h12-13H,4-11H2,1-3H3,(H2,17,18,19);1H
InChIKeyATNFYXAEGFEHEB-UHFFFAOYSA-N
MW467.42 g/mol
LogP1.89
Rot. Bonds7

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

1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111022080) has the molecular formula C16H30IN5OS and a molecular weight of 467.42 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111022080
Molecular FormulaC16H30IN5OS
Molecular Weight467.42 g/mol
Exact Mass467.12
IUPAC Name1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCOCC1)NCCc1csc(C)n1.I
InChIInChI=1S/C16H29N5OS.HI/c1-4-17-16(18-6-5-15-12-23-14(3)20-15)19-11-13(2)21-7-9-22-10-8-21;/h12-13H,4-11H2,1-3H3,(H2,17,18,19);1H
InChIKeyATNFYXAEGFEHEB-UHFFFAOYSA-N
XLogP1.89
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 51.89
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-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111931841
1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-2-(2-morpholin-4-ylpropyl)guanidine
CID 111021749
1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933595
1-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932711
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688873
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326023
1,3-diethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 110915060
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111343228
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021468
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111934622
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021774
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932501

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111022080) is 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)N1CCOCC1)NCCc1csc(C)n1.I.
What is the InChIKey of 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is ATNFYXAEGFEHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5OS.HI/c1-4-17-16(18-6-5-15-12-23-14(3)20-15)19-11-13(2)21-7-9-22-10-8-21;/h12-13H,4-11H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 467.42 g/mol, XLogP of 1.89, 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-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111022080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).