1-ethyl-2-(furan-2-ylmethyl)-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide

C13H24IN3OS — CID 111611589

IUPAC1-ethyl-2-(furan-2-ylmethyl)-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccco1)NCC(C)(C)SC.I
InChIInChI=1S/C13H23N3OS.HI/c1-5-14-12(16-10-13(2,3)18-4)15-9-11-7-6-8-17-11;/h6-8H,5,9-10H2,1-4H3,(H2,14,15,16);1H
InChIKeyADJRXSRREHCQFD-UHFFFAOYSA-N
MW397.33 g/mol
LogP3.09
Rot. Bonds6

About 1-ethyl-2-(furan-2-ylmethyl)-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide

1-ethyl-2-(furan-2-ylmethyl)-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111611589) has the molecular formula C13H24IN3OS and a molecular weight of 397.33 g/mol. Its IUPAC name is 1-ethyl-2-(furan-2-ylmethyl)-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(furan-2-ylmethyl)-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111611589
Molecular FormulaC13H24IN3OS
Molecular Weight397.33 g/mol
Exact Mass397.07
IUPAC Name1-ethyl-2-(furan-2-ylmethyl)-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccco1)NCC(C)(C)SC.I
InChIInChI=1S/C13H23N3OS.HI/c1-5-14-12(16-10-13(2,3)18-4)15-9-11-7-6-8-17-11;/h6-8H,5,9-10H2,1-4H3,(H2,14,15,16);1H
InChIKeyADJRXSRREHCQFD-UHFFFAOYSA-N
XLogP3.09
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 53.09
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-tert-butyl-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110965775
1-ethyl-2,3-bis(furan-2-ylmethyl)guanidine
CID 110938014
1-amino-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 116511394
1-(2-cyclopropylethyl)-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111604926
1-ethyl-2-(furan-2-ylmethyl)-3-propan-2-ylguanidine;hydroiodide
CID 111126807
1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-(furan-2-ylmethyl)guanidine
CID 111625564
1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937529
1-ethyl-2-(furan-2-ylmethyl)-3-[(4-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 110937349
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611507
1-[2-(furan-2-yl)ethyl]-3-(2-methyl-2-methylsulfanylpropyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111610871
1-ethyl-2-(furan-2-ylmethyl)-3-(2-hydroxy-2,3-diphenylpropyl)guanidine
CID 111491490
1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 111544447

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(furan-2-ylmethyl)-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(furan-2-ylmethyl)-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (CID 111611589) is 1-ethyl-2-(furan-2-ylmethyl)-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(furan-2-ylmethyl)-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(furan-2-ylmethyl)-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccco1)NCC(C)(C)SC.I.
What is the InChIKey of 1-ethyl-2-(furan-2-ylmethyl)-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is ADJRXSRREHCQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS.HI/c1-5-14-12(16-10-13(2,3)18-4)15-9-11-7-6-8-17-11;/h6-8H,5,9-10H2,1-4H3,(H2,14,15,16);1H.
What are the key properties of 1-ethyl-2-(furan-2-ylmethyl)-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
1-ethyl-2-(furan-2-ylmethyl)-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 397.33 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(furan-2-ylmethyl)-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111611589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).