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

C19H32IN3OS — CID 111515780

IUPAC1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(SC)CCOCC1)NC(C)c1ccccc1C.I
InChIInChI=1S/C19H31N3OS.HI/c1-5-20-18(21-14-19(24-4)10-12-23-13-11-19)22-16(3)17-9-7-6-8-15(17)2;/h6-9,16H,5,10-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyPLFXQYNSRGYKLO-UHFFFAOYSA-N
MW477.46 g/mol
LogP4.14
Rot. Bonds6

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

1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111515780) has the molecular formula C19H32IN3OS and a molecular weight of 477.46 g/mol. Its IUPAC name is 1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID111515780
Molecular FormulaC19H32IN3OS
Molecular Weight477.46 g/mol
Exact Mass477.13
IUPAC Name1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(SC)CCOCC1)NC(C)c1ccccc1C.I
InChIInChI=1S/C19H31N3OS.HI/c1-5-20-18(21-14-19(24-4)10-12-23-13-11-19)22-16(3)17-9-7-6-8-15(17)2;/h6-9,16H,5,10-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyPLFXQYNSRGYKLO-UHFFFAOYSA-N
XLogP4.14
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 54.14
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-2-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine
CID 111322060
2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515790
2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111515791
1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111515126
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 111321973
1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111519079
1-ethyl-3-(3-methylbutyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111494941
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111828100
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111514353
1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515307
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111513373
1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111510310

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide (CID 111515780) is 1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(SC)CCOCC1)NC(C)c1ccccc1C.I.
What is the InChIKey of 1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is PLFXQYNSRGYKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3OS.HI/c1-5-20-18(21-14-19(24-4)10-12-23-13-11-19)22-16(3)17-9-7-6-8-15(17)2;/h6-9,16H,5,10-14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 477.46 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111515780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).