3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide

C16H25IN4OS — CID 110061725

IUPAC3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccco1)N(C)CC(C)c1nccs1.I
InChIInChI=1S/C16H24N4OS.HI/c1-4-17-16(19-8-7-14-6-5-10-21-14)20(3)12-13(2)15-18-9-11-22-15;/h5-6,9-11,13H,4,7-8,12H2,1-3H3,(H,17,19);1H
InChIKeyXCBXZKGKNIEYDD-UHFFFAOYSA-N
MW448.37 g/mol
LogP3.60
Rot. Bonds7

About 3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide

3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide (PubChem CID 110061725) has the molecular formula C16H25IN4OS and a molecular weight of 448.37 g/mol. Its IUPAC name is 3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
PubChem CID110061725
Molecular FormulaC16H25IN4OS
Molecular Weight448.37 g/mol
Exact Mass448.08
IUPAC Name3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccco1)N(C)CC(C)c1nccs1.I
InChIInChI=1S/C16H24N4OS.HI/c1-4-17-16(19-8-7-14-6-5-10-21-14)20(3)12-13(2)15-18-9-11-22-15;/h5-6,9-11,13H,4,7-8,12H2,1-3H3,(H,17,19);1H
InChIKeyXCBXZKGKNIEYDD-UHFFFAOYSA-N
XLogP3.60
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.37
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]guanidine
CID 110061724
3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)-1-[2-(1,3-thiazol-2-yl)propyl]guanidine
CID 110061720
3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-2-ylmethyl)-1-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 110061707
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 110051449
1-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methylguanidine;hydroiodide
CID 110061483
2-[2-(furan-2-yl)ethyl]-1-methyl-3-(2-phenylsulfanylethyl)-1-[2-(1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 110060981
N,N-dimethyl-2-[[[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110050141
3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[(3,4,5-trifluorophenyl)methyl]guanidine;hydroiodide
CID 110061373
2-[[(2-ethylhexylamino)-[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110050131
3-butan-2-yl-1-butyl-2-[2-(furan-2-yl)ethyl]-1-methylguanidine;hydroiodide
CID 110053337
1-methyl-1-[(2R)-2-(1,3-thiazol-2-yl)propyl]-3-[(2S)-2-thiophen-2-ylpropyl]urea
CID 97350993
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide
CID 111195063

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide (CID 110061725) is 3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCc1ccco1)N(C)CC(C)c1nccs1.I.
What is the InChIKey of 3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
The InChIKey is XCBXZKGKNIEYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4OS.HI/c1-4-17-16(19-8-7-14-6-5-10-21-14)20(3)12-13(2)15-18-9-11-22-15;/h5-6,9-11,13H,4,7-8,12H2,1-3H3,(H,17,19);1H.
What are the key properties of 3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 448.37 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110061725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).