1-[2-(furan-2-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

C17H26IN3OS — CID 111002250

IUPAC1-[2-(furan-2-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCC(C)C(C)N/C(=N/Cc1cccs1)NCCc1ccco1.I
InChIInChI=1S/C17H25N3OS.HI/c1-13(2)14(3)20-17(19-12-16-7-5-11-22-16)18-9-8-15-6-4-10-21-15;/h4-7,10-11,13-14H,8-9,12H2,1-3H3,(H2,18,19,20);1H
InChIKeyAXTBPEWPNHJTEE-UHFFFAOYSA-N
MW447.39 g/mol
LogP4.28
Rot. Bonds7

About 1-[2-(furan-2-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111002250) has the molecular formula C17H26IN3OS and a molecular weight of 447.39 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111002250
Molecular FormulaC17H26IN3OS
Molecular Weight447.39 g/mol
Exact Mass447.08
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCC(C)C(C)N/C(=N/Cc1cccs1)NCCc1ccco1.I
InChIInChI=1S/C17H25N3OS.HI/c1-13(2)14(3)20-17(19-12-16-7-5-11-22-16)18-9-8-15-6-4-10-21-15;/h4-7,10-11,13-14H,8-9,12H2,1-3H3,(H2,18,19,20);1H
InChIKeyAXTBPEWPNHJTEE-UHFFFAOYSA-N
XLogP4.28
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 54.28
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-[1-(2,5-dimethoxyphenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111378279
1-[2-(furan-2-yl)ethyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111516762
1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine
CID 110058046
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110958702
1-[2-(furan-2-yl)ethyl]-3-[2-(2-hydroxyethoxy)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111255389
1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110051567
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002246
1-[2-(3-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111354802
1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111188204
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111502428
1-[2-(furan-2-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111584721
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)guanidine
CID 111491446

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111002250) is 1-[2-(furan-2-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is CC(C)C(C)N/C(=N/Cc1cccs1)NCCc1ccco1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is AXTBPEWPNHJTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3OS.HI/c1-13(2)14(3)20-17(19-12-16-7-5-11-22-16)18-9-8-15-6-4-10-21-15;/h4-7,10-11,13-14H,8-9,12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 447.39 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111002250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).