1-ethyl-3-(3-methylsulfanylpropyl)-2-(3-phenylpropyl)guanidine;hydroiodide

C16H28IN3S — CID 111769514

IUPAC1-ethyl-3-(3-methylsulfanylpropyl)-2-(3-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1ccccc1)NCCCSC.I
InChIInChI=1S/C16H27N3S.HI/c1-3-17-16(19-13-8-14-20-2)18-12-7-11-15-9-5-4-6-10-15;/h4-6,9-10H,3,7-8,11-14H2,1-2H3,(H2,17,18,19);1H
InChIKeyFAKQVWMELQRJBF-UHFFFAOYSA-N
MW421.39 g/mol
LogP3.55
Rot. Bonds9

About 1-ethyl-3-(3-methylsulfanylpropyl)-2-(3-phenylpropyl)guanidine;hydroiodide

1-ethyl-3-(3-methylsulfanylpropyl)-2-(3-phenylpropyl)guanidine;hydroiodide (PubChem CID 111769514) has the molecular formula C16H28IN3S and a molecular weight of 421.39 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylsulfanylpropyl)-2-(3-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-methylsulfanylpropyl)-2-(3-phenylpropyl)guanidine;hydroiodide
PubChem CID111769514
Molecular FormulaC16H28IN3S
Molecular Weight421.39 g/mol
Exact Mass421.10
IUPAC Name1-ethyl-3-(3-methylsulfanylpropyl)-2-(3-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1ccccc1)NCCCSC.I
InChIInChI=1S/C16H27N3S.HI/c1-3-17-16(19-13-8-14-20-2)18-12-7-11-15-9-5-4-6-10-15;/h4-6,9-10H,3,7-8,11-14H2,1-2H3,(H2,17,18,19);1H
InChIKeyFAKQVWMELQRJBF-UHFFFAOYSA-N
XLogP3.55
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111345758
2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111345115
N-benzyl-3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111627825
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111785942
1-ethyl-2-(3-phenylpropyl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111200249
N-benzyl-3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-methylpropanamide
CID 111627434
1-ethyl-3-(3-phenylpropyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111200019
N-[4-[2-[[N-ethyl-N'-(3-phenylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111199705
1,3-diethyl-2-(2-phenylethyl)guanidine
CID 110913976
2-[3-(dimethylamino)propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135292
1-ethyl-2-(3-phenylpropyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111194136
1-ethyl-2-(3-phenylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111199186

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylsulfanylpropyl)-2-(3-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-methylsulfanylpropyl)-2-(3-phenylpropyl)guanidine;hydroiodide (CID 111769514) is 1-ethyl-3-(3-methylsulfanylpropyl)-2-(3-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-methylsulfanylpropyl)-2-(3-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-methylsulfanylpropyl)-2-(3-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\CCCc1ccccc1)NCCCSC.I.
What is the InChIKey of 1-ethyl-3-(3-methylsulfanylpropyl)-2-(3-phenylpropyl)guanidine;hydroiodide?
The InChIKey is FAKQVWMELQRJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3S.HI/c1-3-17-16(19-13-8-14-20-2)18-12-7-11-15-9-5-4-6-10-15;/h4-6,9-10H,3,7-8,11-14H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-(3-methylsulfanylpropyl)-2-(3-phenylpropyl)guanidine;hydroiodide?
1-ethyl-3-(3-methylsulfanylpropyl)-2-(3-phenylpropyl)guanidine;hydroiodide has a molecular weight of 421.39 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylsulfanylpropyl)-2-(3-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111769514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).