1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide

C14H32IN3OS — CID 111609351

IUPAC1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)SC)NCCCOC(C)C.I
InChIInChI=1S/C14H31N3OS.HI/c1-7-15-13(17-11-14(4,5)19-6)16-9-8-10-18-12(2)3;/h12H,7-11H2,1-6H3,(H2,15,16,17);1H
InChIKeyGGXONGKSFPVLGV-UHFFFAOYSA-N
MW417.40 g/mol
LogP3.12
Rot. Bonds9

About 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide

1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide (PubChem CID 111609351) has the molecular formula C14H32IN3OS and a molecular weight of 417.40 g/mol. Its IUPAC name is 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
PubChem CID111609351
Molecular FormulaC14H32IN3OS
Molecular Weight417.40 g/mol
Exact Mass417.13
IUPAC Name1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)SC)NCCCOC(C)C.I
InChIInChI=1S/C14H31N3OS.HI/c1-7-15-13(17-11-14(4,5)19-6)16-9-8-10-18-12(2)3;/h12H,7-11H2,1-6H3,(H2,15,16,17);1H
InChIKeyGGXONGKSFPVLGV-UHFFFAOYSA-N
XLogP3.12
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111610868
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610163
1-ethyl-3-(4-methylsulfanylbutyl)-2-(3-propan-2-yloxypropyl)guanidine
CID 111626252
3-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111609393
1-ethyl-3-(4-methylpentyl)-2-(3-propan-2-yloxypropyl)guanidine
CID 111246759
1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610179
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111611735
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111609738
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111712426
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-prop-2-enylguanidine
CID 111609594
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111246633
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111609756

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide (CID 111609351) is 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(C)SC)NCCCOC(C)C.I.
What is the InChIKey of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide?
The InChIKey is GGXONGKSFPVLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3OS.HI/c1-7-15-13(17-11-14(4,5)19-6)16-9-8-10-18-12(2)3;/h12H,7-11H2,1-6H3,(H2,15,16,17);1H.
What are the key properties of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide?
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide has a molecular weight of 417.40 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111609351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).