2-methyl-1-(2-thiomorpholin-4-ylsulfonylethyl)-3-(thiophen-2-ylmethyl)guanidine

C13H22N4O2S3 — CID 111833359

IUPAC2-methyl-1-(2-thiomorpholin-4-ylsulfonylethyl)-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(/NCCS(=O)(=O)N1CCSCC1)NCc1cccs1
InChIInChI=1S/C13H22N4O2S3/c1-14-13(16-11-12-3-2-7-21-12)15-4-10-22(18,19)17-5-8-20-9-6-17/h2-3,7H,4-6,8-11H2,1H3,(H2,14,15,16)
InChIKeyWQZPLXAWBYZCNY-UHFFFAOYSA-N
MW362.55 g/mol
LogP0.79
Rot. Bonds6

About 2-methyl-1-(2-thiomorpholin-4-ylsulfonylethyl)-3-(thiophen-2-ylmethyl)guanidine

2-methyl-1-(2-thiomorpholin-4-ylsulfonylethyl)-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 111833359) has the molecular formula C13H22N4O2S3 and a molecular weight of 362.55 g/mol. Its IUPAC name is 2-methyl-1-(2-thiomorpholin-4-ylsulfonylethyl)-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-thiomorpholin-4-ylsulfonylethyl)-3-(thiophen-2-ylmethyl)guanidine
PubChem CID111833359
Molecular FormulaC13H22N4O2S3
Molecular Weight362.55 g/mol
Exact Mass362.09
IUPAC Name2-methyl-1-(2-thiomorpholin-4-ylsulfonylethyl)-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(/NCCS(=O)(=O)N1CCSCC1)NCc1cccs1
InChIInChI=1S/C13H22N4O2S3/c1-14-13(16-11-12-3-2-7-21-12)15-4-10-22(18,19)17-5-8-20-9-6-17/h2-3,7H,4-6,8-11H2,1H3,(H2,14,15,16)
InChIKeyWQZPLXAWBYZCNY-UHFFFAOYSA-N
XLogP0.79
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.55
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111546160
1-[(4-chlorophenyl)methyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833123
1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833186
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833501
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833204
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111982547
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111982546
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833408
2-methyl-1-(2-piperidin-1-ylethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833647
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 109418666
1-(cyclobutylmethyl)-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 119155535
2-methyl-1-(oxan-4-ylmethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 119155543

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-thiomorpholin-4-ylsulfonylethyl)-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-(2-thiomorpholin-4-ylsulfonylethyl)-3-(thiophen-2-ylmethyl)guanidine (CID 111833359) is 2-methyl-1-(2-thiomorpholin-4-ylsulfonylethyl)-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-(2-thiomorpholin-4-ylsulfonylethyl)-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-(2-thiomorpholin-4-ylsulfonylethyl)-3-(thiophen-2-ylmethyl)guanidine is C/N=C(/NCCS(=O)(=O)N1CCSCC1)NCc1cccs1.
What is the InChIKey of 2-methyl-1-(2-thiomorpholin-4-ylsulfonylethyl)-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is WQZPLXAWBYZCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S3/c1-14-13(16-11-12-3-2-7-21-12)15-4-10-22(18,19)17-5-8-20-9-6-17/h2-3,7H,4-6,8-11H2,1H3,(H2,14,15,16).
What are the key properties of 2-methyl-1-(2-thiomorpholin-4-ylsulfonylethyl)-3-(thiophen-2-ylmethyl)guanidine?
2-methyl-1-(2-thiomorpholin-4-ylsulfonylethyl)-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 362.55 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-thiomorpholin-4-ylsulfonylethyl)-3-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111833359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).