1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C16H22IN3O2S2 — CID 111893796

IUPAC1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCS(=O)(=O)c1ccccc1)NCc1sccc1C.I
InChIInChI=1S/C16H21N3O2S2.HI/c1-13-8-10-22-15(13)12-19-16(17-2)18-9-11-23(20,21)14-6-4-3-5-7-14;/h3-8,10H,9,11-12H2,1-2H3,(H2,17,18,19);1H
InChIKeySCPIWKZBWNDWAA-UHFFFAOYSA-N
MW479.41 g/mol
LogP2.81
Rot. Bonds6

About 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide

1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111893796) has the molecular formula C16H22IN3O2S2 and a molecular weight of 479.41 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111893796
Molecular FormulaC16H22IN3O2S2
Molecular Weight479.41 g/mol
Exact Mass479.02
IUPAC Name1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCS(=O)(=O)c1ccccc1)NCc1sccc1C.I
InChIInChI=1S/C16H21N3O2S2.HI/c1-13-8-10-22-15(13)12-19-16(17-2)18-9-11-23(20,21)14-6-4-3-5-7-14;/h3-8,10H,9,11-12H2,1-2H3,(H2,17,18,19);1H
InChIKeySCPIWKZBWNDWAA-UHFFFAOYSA-N
XLogP2.81
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.41
LogP ≤ 52.81
H-Bond Donors ≤ 52
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-methyl-1-(2-methylsulfonylethyl)-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893752
1-[2-[benzyl(methyl)amino]ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893848
1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893965
1-[2-(benzenesulfonyl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161944
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111893502
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372494
N-benzyl-2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide
CID 111892353
1-[2-(benzenesulfonyl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109430789
N-benzyl-N-methyl-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111893999
1-benzyl-3-[2-(4-bromophenyl)sulfonylethyl]-2-methylguanidine
CID 111758626
methyl 7-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111892594
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111892395

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111893796) is 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCS(=O)(=O)c1ccccc1)NCc1sccc1C.I.
What is the InChIKey of 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is SCPIWKZBWNDWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S2.HI/c1-13-8-10-22-15(13)12-19-16(17-2)18-9-11-23(20,21)14-6-4-3-5-7-14;/h3-8,10H,9,11-12H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 479.41 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111893796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).