1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine

C17H24N4O3S2 — CID 111343623

IUPAC1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
SMILESCSCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCCc1ccco1
InChIInChI=1S/C17H24N4O3S2/c1-25-12-10-20-17(19-9-8-15-3-2-11-24-15)21-13-14-4-6-16(7-5-14)26(18,22)23/h2-7,11H,8-10,12-13H2,1H3,(H2,18,22,23)(H2,19,20,21)
InChIKeyASZPPMFIDYYQGT-UHFFFAOYSA-N
MW396.54 g/mol
LogP1.57
Rot. Bonds9

About 1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine

1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine (PubChem CID 111343623) has the molecular formula C17H24N4O3S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
PubChem CID111343623
Molecular FormulaC17H24N4O3S2
Molecular Weight396.54 g/mol
Exact Mass396.13
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
SMILESCSCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCCc1ccco1
InChIInChI=1S/C17H24N4O3S2/c1-25-12-10-20-17(19-9-8-15-3-2-11-24-15)21-13-14-4-6-16(7-5-14)26(18,22)23/h2-7,11H,8-10,12-13H2,1H3,(H2,18,22,23)(H2,19,20,21)
InChIKeyASZPPMFIDYYQGT-UHFFFAOYSA-N
XLogP1.57
TPSA109.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 51.57
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-[2-(furan-2-yl)ethyl]-3-(2-methyl-2-methylsulfanylpropyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111610871
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111248842
1-[(4-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111233478
1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111240850
1-[2-(furan-2-yl)ethyl]-3-(pyridin-2-ylmethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 110970313
1-[2-(furan-2-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111218176
1-[2-(furan-2-yl)ethyl]-3-[(2-methyloxolan-2-yl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 110058488
1-cyclopent-3-en-1-yl-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 110059641
2-[(3-chlorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111176404
1-[2-(furan-2-yl)ethyl]-3-(4-propan-2-ylcyclohexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 110060095
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111516788
1-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]-3-[3-(triazol-1-yl)propyl]guanidine;hydroiodide
CID 110051071

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine (CID 111343623) is 1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine is CSCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCCc1ccco1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine?
The InChIKey is ASZPPMFIDYYQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S2/c1-25-12-10-20-17(19-9-8-15-3-2-11-24-15)21-13-14-4-6-16(7-5-14)26(18,22)23/h2-7,11H,8-10,12-13H2,1H3,(H2,18,22,23)(H2,19,20,21).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine?
1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine has a molecular weight of 396.54 g/mol, XLogP of 1.57, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine is sourced from PubChem (CID 111343623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).