1-(3-benzylsulfonylpropyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine

C18H25N3O3S — CID 111356630

IUPAC1-(3-benzylsulfonylpropyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCCS(=O)(=O)Cc1ccccc1)NCCc1ccco1
InChIInChI=1S/C18H25N3O3S/c1-19-18(21-12-10-17-9-5-13-24-17)20-11-6-14-25(22,23)15-16-7-3-2-4-8-16/h2-5,7-9,13H,6,10-12,14-15H2,1H3,(H2,19,20,21)
InChIKeyBSKFKWBMKKDPRJ-UHFFFAOYSA-N
MW363.48 g/mol
LogP1.99
Rot. Bonds9

About 1-(3-benzylsulfonylpropyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine

1-(3-benzylsulfonylpropyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine (PubChem CID 111356630) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is 1-(3-benzylsulfonylpropyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-benzylsulfonylpropyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
PubChem CID111356630
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name1-(3-benzylsulfonylpropyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCCS(=O)(=O)Cc1ccccc1)NCCc1ccco1
InChIInChI=1S/C18H25N3O3S/c1-19-18(21-12-10-17-9-5-13-24-17)20-11-6-14-25(22,23)15-16-7-3-2-4-8-16/h2-5,7-9,13H,6,10-12,14-15H2,1H3,(H2,19,20,21)
InChIKeyBSKFKWBMKKDPRJ-UHFFFAOYSA-N
XLogP1.99
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(benzylsulfamoyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111353681
1-(3-benzylsulfonylpropyl)-2-methyl-3-pentylguanidine;hydroiodide
CID 111130489
1-(3-benzylsulfonylpropyl)-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine
CID 111358744
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylpropyl)guanidine
CID 111181073
1-[3-[benzyl(methyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111354837
1-(3-benzylsulfonylpropyl)-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975576
1-(3-anilinopropyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111353768
1-(3-benzylsulfonylpropyl)-3-(2-ethylbutyl)-2-methylguanidine
CID 111890633
1-(3-benzylsulfonylpropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244981
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-benzylsulfonylpropyl)-2-methylguanidine
CID 111381105
1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111766631
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111354606

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylsulfonylpropyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-(3-benzylsulfonylpropyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine (CID 111356630) is 1-(3-benzylsulfonylpropyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-benzylsulfonylpropyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-(3-benzylsulfonylpropyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine is C/N=C(/NCCCS(=O)(=O)Cc1ccccc1)NCCc1ccco1.
What is the InChIKey of 1-(3-benzylsulfonylpropyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
The InChIKey is BSKFKWBMKKDPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-19-18(21-12-10-17-9-5-13-24-17)20-11-6-14-25(22,23)15-16-7-3-2-4-8-16/h2-5,7-9,13H,6,10-12,14-15H2,1H3,(H2,19,20,21).
What are the key properties of 1-(3-benzylsulfonylpropyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
1-(3-benzylsulfonylpropyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine has a molecular weight of 363.48 g/mol, XLogP of 1.99, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylsulfonylpropyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111356630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).