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

C18H38IN3OS — CID 111510405

IUPAC1-ethyl-3-(2-ethylhexyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESCCCCC(CC)CN/C(=N/CC1(SC)CCOCC1)NCC.I
InChIInChI=1S/C18H37N3OS.HI/c1-5-8-9-16(6-2)14-20-17(19-7-3)21-15-18(23-4)10-12-22-13-11-18;/h16H,5-15H2,1-4H3,(H2,19,20,21);1H
InChIKeyVNTLAWFSWRJFKC-UHFFFAOYSA-N
MW471.49 g/mol
LogP4.29
Rot. Bonds10

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

1-ethyl-3-(2-ethylhexyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111510405) has the molecular formula C18H38IN3OS and a molecular weight of 471.49 g/mol. Its IUPAC name is 1-ethyl-3-(2-ethylhexyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-ethylhexyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID111510405
Molecular FormulaC18H38IN3OS
Molecular Weight471.49 g/mol
Exact Mass471.18
IUPAC Name1-ethyl-3-(2-ethylhexyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESCCCCC(CC)CN/C(=N/CC1(SC)CCOCC1)NCC.I
InChIInChI=1S/C18H37N3OS.HI/c1-5-8-9-16(6-2)14-20-17(19-7-3)21-15-18(23-4)10-12-22-13-11-18;/h16H,5-15H2,1-4H3,(H2,19,20,21);1H
InChIKeyVNTLAWFSWRJFKC-UHFFFAOYSA-N
XLogP4.29
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-methylbutyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111494941
1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111510310
1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111495191
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111513373
1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515193
tert-butyl N-[2-[[N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111690097
1-(3-butoxypropyl)-3-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111829387
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515153
1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515780
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111512443
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine
CID 111827267
1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111510243

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-ethylhexyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-ethylhexyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide (CID 111510405) is 1-ethyl-3-(2-ethylhexyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-ethylhexyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-ethylhexyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide is CCCCC(CC)CN/C(=N/CC1(SC)CCOCC1)NCC.I.
What is the InChIKey of 1-ethyl-3-(2-ethylhexyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is VNTLAWFSWRJFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N3OS.HI/c1-5-8-9-16(6-2)14-20-17(19-7-3)21-15-18(23-4)10-12-22-13-11-18;/h16H,5-15H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-(2-ethylhexyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-(2-ethylhexyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 471.49 g/mol, XLogP of 4.29, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-ethylhexyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111510405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).