1-benzyl-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide

C15H25IN4O2S2 — CID 111546160

IUPAC1-benzyl-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCS(=O)(=O)N1CCSCC1)NCc1ccccc1.I
InChIInChI=1S/C15H24N4O2S2.HI/c1-16-15(18-13-14-5-3-2-4-6-14)17-7-12-23(20,21)19-8-10-22-11-9-19;/h2-6H,7-13H2,1H3,(H2,16,17,18);1H
InChIKeyFBKONPDDEIEGDO-UHFFFAOYSA-N
MW484.43 g/mol
LogP1.35
Rot. Bonds6

About 1-benzyl-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide

1-benzyl-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide (PubChem CID 111546160) has the molecular formula C15H25IN4O2S2 and a molecular weight of 484.43 g/mol. Its IUPAC name is 1-benzyl-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
PubChem CID111546160
Molecular FormulaC15H25IN4O2S2
Molecular Weight484.43 g/mol
Exact Mass484.05
IUPAC Name1-benzyl-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCS(=O)(=O)N1CCSCC1)NCc1ccccc1.I
InChIInChI=1S/C15H24N4O2S2.HI/c1-16-15(18-13-14-5-3-2-4-6-14)17-7-12-23(20,21)19-8-10-22-11-9-19;/h2-6H,7-13H2,1H3,(H2,16,17,18);1H
InChIKeyFBKONPDDEIEGDO-UHFFFAOYSA-N
XLogP1.35
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.43
LogP ≤ 51.35
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

1-[(4-chlorophenyl)methyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833123
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833204
1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833186
2-methyl-1-(2-thiomorpholin-4-ylsulfonylethyl)-3-(thiophen-2-ylmethyl)guanidine
CID 111833359
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111982546
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833040
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111982547
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833501
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111876852
2-methyl-1-(2-piperidin-1-ylethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833647
1-(cyclobutylmethyl)-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 119155535
N-(2-thiomorpholin-4-ylsulfonylethyl)benzamide
CID 56782887

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The IUPAC name of 1-benzyl-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide (CID 111546160) is 1-benzyl-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-benzyl-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide is C/N=C(/NCCS(=O)(=O)N1CCSCC1)NCc1ccccc1.I.
What is the InChIKey of 1-benzyl-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The InChIKey is FBKONPDDEIEGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2S2.HI/c1-16-15(18-13-14-5-3-2-4-6-14)17-7-12-23(20,21)19-8-10-22-11-9-19;/h2-6H,7-13H2,1H3,(H2,16,17,18);1H.
What are the key properties of 1-benzyl-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
1-benzyl-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide has a molecular weight of 484.43 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111546160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).