1-tert-butyl-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine

C12H26N4O3S — CID 110965766

IUPAC1-tert-butyl-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine
SMILESC/N=C(/NCCS(=O)(=O)N1CCOCC1)NC(C)(C)C
InChIInChI=1S/C12H26N4O3S/c1-12(2,3)15-11(13-4)14-5-10-20(17,18)16-6-8-19-9-7-16/h5-10H2,1-4H3,(H2,13,14,15)
InChIKeyJNVUGJPWCUEBSX-UHFFFAOYSA-N
MW306.43 g/mol
LogP-0.39
Rot. Bonds4

About 1-tert-butyl-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine

1-tert-butyl-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine (PubChem CID 110965766) has the molecular formula C12H26N4O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-tert-butyl-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine
PubChem CID110965766
Molecular FormulaC12H26N4O3S
Molecular Weight306.43 g/mol
Exact Mass306.17
IUPAC Name1-tert-butyl-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine
SMILESC/N=C(/NCCS(=O)(=O)N1CCOCC1)NC(C)(C)C
InChIInChI=1S/C12H26N4O3S/c1-12(2,3)15-11(13-4)14-5-10-20(17,18)16-6-8-19-9-7-16/h5-10H2,1-4H3,(H2,13,14,15)
InChIKeyJNVUGJPWCUEBSX-UHFFFAOYSA-N
XLogP-0.39
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 5-0.39
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-(3-methylbutyl)-3-(2-morpholin-4-ylsulfonylethyl)guanidine
CID 110978153
1-hexyl-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111161840
2-methyl-1-(2-methylcyclopropyl)-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111962116
1-(3-cyclohexylpropyl)-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111947456
2-methyl-1-(oxan-4-ylmethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 119155543
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine
CID 111902403
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111876852
2-butyl-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111152361
N-methyl-2-morpholin-4-ylsulfonylethanamine
CID 59686763
N',3-dimethyl-N-(2-morpholin-4-ylsulfonylethyl)piperidine-1-carboximidamide
CID 111145570
2-methyl-1-(2-morpholin-4-ylsulfonylethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704506
1-tert-butyl-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 110967142

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine?
The IUPAC name of 1-tert-butyl-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine (CID 110965766) is 1-tert-butyl-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine.
What is the SMILES notation for 1-tert-butyl-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine?
The canonical SMILES for 1-tert-butyl-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine is C/N=C(/NCCS(=O)(=O)N1CCOCC1)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine?
The InChIKey is JNVUGJPWCUEBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4O3S/c1-12(2,3)15-11(13-4)14-5-10-20(17,18)16-6-8-19-9-7-16/h5-10H2,1-4H3,(H2,13,14,15).
What are the key properties of 1-tert-butyl-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine?
1-tert-butyl-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine has a molecular weight of 306.43 g/mol, XLogP of -0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine is sourced from PubChem (CID 110965766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).