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

C14H28N4O3S2 — CID 119155543

IUPAC2-methyl-1-(oxan-4-ylmethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
SMILESC/N=C(/NCCS(=O)(=O)N1CCSCC1)NCC1CCOCC1
InChIInChI=1S/C14H28N4O3S2/c1-15-14(17-12-13-2-7-21-8-3-13)16-4-11-23(19,20)18-5-9-22-10-6-18/h13H,2-12H2,1H3,(H2,15,16,17)
InChIKeyAWBXKPKTCVGBPB-UHFFFAOYSA-N
MW364.54 g/mol
LogP-0.04
Rot. Bonds6

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

2-methyl-1-(oxan-4-ylmethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine (PubChem CID 119155543) has the molecular formula C14H28N4O3S2 and a molecular weight of 364.54 g/mol. Its IUPAC name is 2-methyl-1-(oxan-4-ylmethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(oxan-4-ylmethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
PubChem CID119155543
Molecular FormulaC14H28N4O3S2
Molecular Weight364.54 g/mol
Exact Mass364.16
IUPAC Name2-methyl-1-(oxan-4-ylmethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
SMILESC/N=C(/NCCS(=O)(=O)N1CCSCC1)NCC1CCOCC1
InChIInChI=1S/C14H28N4O3S2/c1-15-14(17-12-13-2-7-21-8-3-13)16-4-11-23(19,20)18-5-9-22-10-6-18/h13H,2-12H2,1H3,(H2,15,16,17)
InChIKeyAWBXKPKTCVGBPB-UHFFFAOYSA-N
XLogP-0.04
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.54
LogP ≤ 5-0.04
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-(cyclobutylmethyl)-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 119155535
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
2-amino-2-(oxan-4-yl)-N-(2-thiomorpholin-4-ylsulfonylethyl)acetamide
CID 120792418
1-tert-butyl-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine
CID 110965766
1-(3-cyclohexylpropyl)-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111947456
2-methyl-1-(2-thiomorpholin-4-ylsulfonylethyl)-3-(thiophen-2-ylmethyl)guanidine
CID 111833359
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
2-methyl-1-(3-methylbutyl)-3-(2-morpholin-4-ylsulfonylethyl)guanidine
CID 110978153
1-benzyl-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111546160
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833501

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(oxan-4-ylmethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
The IUPAC name of 2-methyl-1-(oxan-4-ylmethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine (CID 119155543) is 2-methyl-1-(oxan-4-ylmethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-(oxan-4-ylmethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
The canonical SMILES for 2-methyl-1-(oxan-4-ylmethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine is C/N=C(/NCCS(=O)(=O)N1CCSCC1)NCC1CCOCC1.
What is the InChIKey of 2-methyl-1-(oxan-4-ylmethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
The InChIKey is AWBXKPKTCVGBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O3S2/c1-15-14(17-12-13-2-7-21-8-3-13)16-4-11-23(19,20)18-5-9-22-10-6-18/h13H,2-12H2,1H3,(H2,15,16,17).
What are the key properties of 2-methyl-1-(oxan-4-ylmethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
2-methyl-1-(oxan-4-ylmethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine has a molecular weight of 364.54 g/mol, XLogP of -0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(oxan-4-ylmethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine is sourced from PubChem (CID 119155543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).