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

C17H35IN4O2S — CID 111510310

IUPAC1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(SC)CCOCC1)NCC(C)N1CCOCC1.I
InChIInChI=1S/C17H34N4O2S.HI/c1-4-18-16(19-13-15(2)21-7-11-23-12-8-21)20-14-17(24-3)5-9-22-10-6-17;/h15H,4-14H2,1-3H3,(H2,18,19,20);1H
InChIKeyXUCOFHTUZCCHTA-UHFFFAOYSA-N
MW486.46 g/mol
LogP1.79
Rot. Bonds7

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

1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111510310) has the molecular formula C17H35IN4O2S and a molecular weight of 486.46 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111510310
Molecular FormulaC17H35IN4O2S
Molecular Weight486.46 g/mol
Exact Mass486.15
IUPAC Name1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(SC)CCOCC1)NCC(C)N1CCOCC1.I
InChIInChI=1S/C17H34N4O2S.HI/c1-4-18-16(19-13-15(2)21-7-11-23-12-8-21)20-14-17(24-3)5-9-22-10-6-17;/h15H,4-14H2,1-3H3,(H2,18,19,20);1H
InChIKeyXUCOFHTUZCCHTA-UHFFFAOYSA-N
XLogP1.79
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 51.79
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-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine
CID 111827267
1-ethyl-2-[(1-methylcyclopentyl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine
CID 111760391
1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515193
1-ethyl-3-(3-methylbutyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111494941
1-ethyl-2-(2-methylpropyl)-3-(2-morpholin-4-ylpropyl)guanidine
CID 111021449
1-ethyl-3-(2-ethylhexyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111510405
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111513373
1-ethyl-2-(2-ethylbutyl)-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111778316
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021902
1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111495191
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine
CID 111020871
2-(2,2-dicyclopropylethyl)-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111499960

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111510310) is 1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC1(SC)CCOCC1)NCC(C)N1CCOCC1.I.
What is the InChIKey of 1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is XUCOFHTUZCCHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2S.HI/c1-4-18-16(19-13-15(2)21-7-11-23-12-8-21)20-14-17(24-3)5-9-22-10-6-17;/h15H,4-14H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 486.46 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111510310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).