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

C21H27IN4OS2 — CID 110060981

IUPAC2-[2-(furan-2-yl)ethyl]-1-methyl-3-(2-phenylsulfanylethyl)-1-[2-(1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
SMILESCN(CCc1nccs1)/C(=N\CCc1ccco1)NCCSc1ccccc1.I
InChIInChI=1S/C21H26N4OS2.HI/c1-25(14-10-20-22-12-17-28-20)21(23-11-9-18-6-5-15-26-18)24-13-16-27-19-7-3-2-4-8-19;/h2-8,12,15,17H,9-11,13-14,16H2,1H3,(H,23,24);1H
InChIKeyFDBCHGWYQIIVLH-UHFFFAOYSA-N
MW542.51 g/mol
LogP4.81
Rot. Bonds10

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

2-[2-(furan-2-yl)ethyl]-1-methyl-3-(2-phenylsulfanylethyl)-1-[2-(1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 110060981) has the molecular formula C21H27IN4OS2 and a molecular weight of 542.51 g/mol. Its IUPAC name is 2-[2-(furan-2-yl)ethyl]-1-methyl-3-(2-phenylsulfanylethyl)-1-[2-(1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(furan-2-yl)ethyl]-1-methyl-3-(2-phenylsulfanylethyl)-1-[2-(1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
PubChem CID110060981
Molecular FormulaC21H27IN4OS2
Molecular Weight542.51 g/mol
Exact Mass542.07
IUPAC Name2-[2-(furan-2-yl)ethyl]-1-methyl-3-(2-phenylsulfanylethyl)-1-[2-(1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
SMILESCN(CCc1nccs1)/C(=N\CCc1ccco1)NCCSc1ccccc1.I
InChIInChI=1S/C21H26N4OS2.HI/c1-25(14-10-20-22-12-17-28-20)21(23-11-9-18-6-5-15-26-18)24-13-16-27-19-7-3-2-4-8-19;/h2-8,12,15,17H,9-11,13-14,16H2,1H3,(H,23,24);1H
InChIKeyFDBCHGWYQIIVLH-UHFFFAOYSA-N
XLogP4.81
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.51
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-prop-2-enylguanidine;hydroiodide
CID 136920682
3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 110061725
2-[[[2-(furan-2-yl)ethylamino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111842330
1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)-2-(pyridin-2-ylmethyl)guanidine
CID 111493954
2-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]guanidine
CID 110061724
1-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111979668
methyl 4-[[N'-[2-(furan-2-yl)ethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110055243
1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111842179
3-[3-(furan-2-ylmethylsulfanyl)propyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
CID 122562891
N-[3-[[[2-(furan-2-yl)ethylamino]-(2-phenylsulfanylethylamino)methylidene]amino]propyl]acetamide
CID 111842352
3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)-1-[2-(1,3-thiazol-2-yl)propyl]guanidine
CID 110061720
N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]acetamide;hydroiodide
CID 110036742

Frequently Asked Questions

What is the IUPAC name of 2-[2-(furan-2-yl)ethyl]-1-methyl-3-(2-phenylsulfanylethyl)-1-[2-(1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(furan-2-yl)ethyl]-1-methyl-3-(2-phenylsulfanylethyl)-1-[2-(1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide (CID 110060981) is 2-[2-(furan-2-yl)ethyl]-1-methyl-3-(2-phenylsulfanylethyl)-1-[2-(1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(furan-2-yl)ethyl]-1-methyl-3-(2-phenylsulfanylethyl)-1-[2-(1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(furan-2-yl)ethyl]-1-methyl-3-(2-phenylsulfanylethyl)-1-[2-(1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide is CN(CCc1nccs1)/C(=N\CCc1ccco1)NCCSc1ccccc1.I.
What is the InChIKey of 2-[2-(furan-2-yl)ethyl]-1-methyl-3-(2-phenylsulfanylethyl)-1-[2-(1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is FDBCHGWYQIIVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS2.HI/c1-25(14-10-20-22-12-17-28-20)21(23-11-9-18-6-5-15-26-18)24-13-16-27-19-7-3-2-4-8-19;/h2-8,12,15,17H,9-11,13-14,16H2,1H3,(H,23,24);1H.
What are the key properties of 2-[2-(furan-2-yl)ethyl]-1-methyl-3-(2-phenylsulfanylethyl)-1-[2-(1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?
2-[2-(furan-2-yl)ethyl]-1-methyl-3-(2-phenylsulfanylethyl)-1-[2-(1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 542.51 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(furan-2-yl)ethyl]-1-methyl-3-(2-phenylsulfanylethyl)-1-[2-(1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110060981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).