1-(cyclobutylmethyl)-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine

C13H26N4O2S2 — CID 119155535

IUPAC1-(cyclobutylmethyl)-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
SMILESC/N=C(/NCCS(=O)(=O)N1CCSCC1)NCC1CCC1
InChIInChI=1S/C13H26N4O2S2/c1-14-13(16-11-12-3-2-4-12)15-5-10-21(18,19)17-6-8-20-9-7-17/h12H,2-11H2,1H3,(H2,14,15,16)
InChIKeyMYCMHMUHJWAHQO-UHFFFAOYSA-N
MW334.51 g/mol
LogP0.33
Rot. Bonds6

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

1-(cyclobutylmethyl)-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine (PubChem CID 119155535) has the molecular formula C13H26N4O2S2 and a molecular weight of 334.51 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
PubChem CID119155535
Molecular FormulaC13H26N4O2S2
Molecular Weight334.51 g/mol
Exact Mass334.15
IUPAC Name1-(cyclobutylmethyl)-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
SMILESC/N=C(/NCCS(=O)(=O)N1CCSCC1)NCC1CCC1
InChIInChI=1S/C13H26N4O2S2/c1-14-13(16-11-12-3-2-4-12)15-5-10-21(18,19)17-6-8-20-9-7-17/h12H,2-11H2,1H3,(H2,14,15,16)
InChIKeyMYCMHMUHJWAHQO-UHFFFAOYSA-N
XLogP0.33
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 50.33
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'}

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Related Compounds

2-methyl-1-(oxan-4-ylmethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 119155543
2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833136
2-methyl-1-(2-piperidin-1-ylethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833647
1-(cyclobutylmethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 119151315
1-(cyclopropylmethyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111870010
1-(1-cyclopropylpyrrolidin-3-yl)-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 119155057
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
2-methyl-1-(2-thiomorpholin-4-ylsulfonylethyl)-3-(thiophen-2-ylmethyl)guanidine
CID 111833359
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833204
2-methyl-1-(2-methylsulfonylethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559255
2-methyl-1-(6-oxopiperidin-3-yl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 119155071

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
The IUPAC name of 1-(cyclobutylmethyl)-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine (CID 119155535) is 1-(cyclobutylmethyl)-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine.
What is the SMILES notation for 1-(cyclobutylmethyl)-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
The canonical SMILES for 1-(cyclobutylmethyl)-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine is C/N=C(/NCCS(=O)(=O)N1CCSCC1)NCC1CCC1.
What is the InChIKey of 1-(cyclobutylmethyl)-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
The InChIKey is MYCMHMUHJWAHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O2S2/c1-14-13(16-11-12-3-2-4-12)15-5-10-21(18,19)17-6-8-20-9-7-17/h12H,2-11H2,1H3,(H2,14,15,16).
What are the key properties of 1-(cyclobutylmethyl)-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
1-(cyclobutylmethyl)-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine has a molecular weight of 334.51 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine is sourced from PubChem (CID 119155535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).