1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

C15H26IN3S2 — CID 111702928

IUPAC1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESC=CCSCCN/C(=N/CC(C)c1ccsc1)NCC.I
InChIInChI=1S/C15H25N3S2.HI/c1-4-8-19-10-7-17-15(16-5-2)18-11-13(3)14-6-9-20-12-14;/h4,6,9,12-13H,1,5,7-8,10-11H2,2-3H3,(H2,16,17,18);1H
InChIKeyAZSFBLVTECRVPV-UHFFFAOYSA-N
MW439.43 g/mol
LogP3.94
Rot. Bonds9

About 1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111702928) has the molecular formula C15H26IN3S2 and a molecular weight of 439.43 g/mol. Its IUPAC name is 1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
PubChem CID111702928
Molecular FormulaC15H26IN3S2
Molecular Weight439.43 g/mol
Exact Mass439.06
IUPAC Name1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESC=CCSCCN/C(=N/CC(C)c1ccsc1)NCC.I
InChIInChI=1S/C15H25N3S2.HI/c1-4-8-19-10-7-17-15(16-5-2)18-11-13(3)14-6-9-20-12-14;/h4,6,9,12-13H,1,5,7-8,10-11H2,2-3H3,(H2,16,17,18);1H
InChIKeyAZSFBLVTECRVPV-UHFFFAOYSA-N
XLogP3.94
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 53.94
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(2-thiophen-3-ylpropyl)guanidine
CID 111702929
1-[2-(diethylamino)ethyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703565
1-[3-(diethylamino)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704375
1-ethyl-3-(5-methoxypentyl)-2-(2-thiophen-3-ylpropyl)guanidine
CID 111703279
1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine
CID 111704643
methyl 7-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111703799
propan-2-yl 3-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate
CID 111704086
N-[4-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111704133
methyl 6-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]hexanoate
CID 111704364
1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704596
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 109491262
1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-propylguanidine;hydroiodide
CID 111227718

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111702928) is 1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is C=CCSCCN/C(=N/CC(C)c1ccsc1)NCC.I.
What is the InChIKey of 1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The InChIKey is AZSFBLVTECRVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3S2.HI/c1-4-8-19-10-7-17-15(16-5-2)18-11-13(3)14-6-9-20-12-14;/h4,6,9,12-13H,1,5,7-8,10-11H2,2-3H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 439.43 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111702928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).