1-ethyl-3-(5-methylhexan-2-yl)-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine

C16H34N4O2S2 — CID 111833255

IUPAC1-ethyl-3-(5-methylhexan-2-yl)-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
SMILESCCN/C(=N\CCS(=O)(=O)N1CCSCC1)NC(C)CCC(C)C
InChIInChI=1S/C16H34N4O2S2/c1-5-17-16(19-15(4)7-6-14(2)3)18-8-13-24(21,22)20-9-11-23-12-10-20/h14-15H,5-13H2,1-4H3,(H2,17,18,19)
InChIKeyLGYDMUQMLCVIGW-UHFFFAOYSA-N
MW378.61 g/mol
LogP1.74
Rot. Bonds9

About 1-ethyl-3-(5-methylhexan-2-yl)-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine

1-ethyl-3-(5-methylhexan-2-yl)-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine (PubChem CID 111833255) has the molecular formula C16H34N4O2S2 and a molecular weight of 378.61 g/mol. Its IUPAC name is 1-ethyl-3-(5-methylhexan-2-yl)-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-(5-methylhexan-2-yl)-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
PubChem CID111833255
Molecular FormulaC16H34N4O2S2
Molecular Weight378.61 g/mol
Exact Mass378.21
IUPAC Name1-ethyl-3-(5-methylhexan-2-yl)-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
SMILESCCN/C(=N\CCS(=O)(=O)N1CCSCC1)NC(C)CCC(C)C
InChIInChI=1S/C16H34N4O2S2/c1-5-17-16(19-15(4)7-6-14(2)3)18-8-13-24(21,22)20-9-11-23-12-10-20/h14-15H,5-13H2,1-4H3,(H2,17,18,19)
InChIKeyLGYDMUQMLCVIGW-UHFFFAOYSA-N
XLogP1.74
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.61
LogP ≤ 51.74
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

1-ethyl-3-propan-2-yl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833112
1-ethyl-3-prop-2-enyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 136926198
1-ethyl-2-(2-methylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833200
1-ethyl-2-(2-morpholin-4-ylsulfonylethyl)-3-propan-2-ylguanidine;hydroiodide
CID 111127439
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833155
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833259
1-ethyl-3-(5-methylhexan-2-yl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111204026
2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204507
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833508
1-ethyl-2-(3-phenoxypropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833655
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833047
1-ethyl-2-(3-phenoxypropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833654

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(5-methylhexan-2-yl)-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
The IUPAC name of 1-ethyl-3-(5-methylhexan-2-yl)-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine (CID 111833255) is 1-ethyl-3-(5-methylhexan-2-yl)-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-(5-methylhexan-2-yl)-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
The canonical SMILES for 1-ethyl-3-(5-methylhexan-2-yl)-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine is CCN/C(=N\CCS(=O)(=O)N1CCSCC1)NC(C)CCC(C)C.
What is the InChIKey of 1-ethyl-3-(5-methylhexan-2-yl)-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
The InChIKey is LGYDMUQMLCVIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O2S2/c1-5-17-16(19-15(4)7-6-14(2)3)18-8-13-24(21,22)20-9-11-23-12-10-20/h14-15H,5-13H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-ethyl-3-(5-methylhexan-2-yl)-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
1-ethyl-3-(5-methylhexan-2-yl)-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine has a molecular weight of 378.61 g/mol, XLogP of 1.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(5-methylhexan-2-yl)-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine is sourced from PubChem (CID 111833255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).