1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

C15H20IN3OS2 — CID 111783464

IUPAC1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCS(=O)c1ccccc1)NCc1cccs1.I
InChIInChI=1S/C15H19N3OS2.HI/c1-16-15(18-12-13-6-5-10-20-13)17-9-11-21(19)14-7-3-2-4-8-14;/h2-8,10H,9,11-12H2,1H3,(H2,16,17,18);1H
InChIKeyQGTOFVDVETXBMK-UHFFFAOYSA-N
MW449.38 g/mol
LogP2.84
Rot. Bonds6

About 1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111783464) has the molecular formula C15H20IN3OS2 and a molecular weight of 449.38 g/mol. Its IUPAC name is 1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111783464
Molecular FormulaC15H20IN3OS2
Molecular Weight449.38 g/mol
Exact Mass449.01
IUPAC Name1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCS(=O)c1ccccc1)NCc1cccs1.I
InChIInChI=1S/C15H19N3OS2.HI/c1-16-15(18-12-13-6-5-10-20-13)17-9-11-21(19)14-7-3-2-4-8-14;/h2-8,10H,9,11-12H2,1H3,(H2,16,17,18);1H
InChIKeyQGTOFVDVETXBMK-UHFFFAOYSA-N
XLogP2.84
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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CID 95770892
N-[3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111258358
1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111779924
1-[2-(benzenesulfinyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111783253
2-methyl-1-[2-(N-methylanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine
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N-benzyl-2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111259110
2-chloro-N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111259667
1-benzyl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 110954188
2-methyl-1-(2-pyridin-2-ylethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111191177
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257768
N-[3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111783464) is 1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCS(=O)c1ccccc1)NCc1cccs1.I.
What is the InChIKey of 1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is QGTOFVDVETXBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS2.HI/c1-16-15(18-12-13-6-5-10-20-13)17-9-11-21(19)14-7-3-2-4-8-14;/h2-8,10H,9,11-12H2,1H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 449.38 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111783464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).