1-[2-(diethylsulfamoyl)ethyl]-3-(3-ethylsulfanylcyclohexyl)-2-methylguanidine

C16H34N4O2S2 — CID 111997391

IUPAC1-[2-(diethylsulfamoyl)ethyl]-3-(3-ethylsulfanylcyclohexyl)-2-methylguanidine
SMILESCCSC1CCCC(N/C(=N/C)NCCS(=O)(=O)N(CC)CC)C1
InChIInChI=1S/C16H34N4O2S2/c1-5-20(6-2)24(21,22)12-11-18-16(17-4)19-14-9-8-10-15(13-14)23-7-3/h14-15H,5-13H2,1-4H3,(H2,17,18,19)
InChIKeyKNDVWINWQGOIHQ-UHFFFAOYSA-N
MW378.61 g/mol
LogP1.89
Rot. Bonds9

About 1-[2-(diethylsulfamoyl)ethyl]-3-(3-ethylsulfanylcyclohexyl)-2-methylguanidine

1-[2-(diethylsulfamoyl)ethyl]-3-(3-ethylsulfanylcyclohexyl)-2-methylguanidine (PubChem CID 111997391) has the molecular formula C16H34N4O2S2 and a molecular weight of 378.61 g/mol. Its IUPAC name is 1-[2-(diethylsulfamoyl)ethyl]-3-(3-ethylsulfanylcyclohexyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(diethylsulfamoyl)ethyl]-3-(3-ethylsulfanylcyclohexyl)-2-methylguanidine
PubChem CID111997391
Molecular FormulaC16H34N4O2S2
Molecular Weight378.61 g/mol
Exact Mass378.21
IUPAC Name1-[2-(diethylsulfamoyl)ethyl]-3-(3-ethylsulfanylcyclohexyl)-2-methylguanidine
SMILESCCSC1CCCC(N/C(=N/C)NCCS(=O)(=O)N(CC)CC)C1
InChIInChI=1S/C16H34N4O2S2/c1-5-20(6-2)24(21,22)12-11-18-16(17-4)19-14-9-8-10-15(13-14)23-7-3/h14-15H,5-13H2,1-4H3,(H2,17,18,19)
InChIKeyKNDVWINWQGOIHQ-UHFFFAOYSA-N
XLogP1.89
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 ≤ 51.89
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-[2-(diethylsulfamoyl)ethyl]-3-(3-ethylsulfanylcyclopentyl)-2-methylguanidine
CID 111996791
N-[2-[[N-(3-ethylsulfanylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111997755
1-(1-cyclopropylpiperidin-4-yl)-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine
CID 111989885
1-(1-cyclopropylpiperidin-4-yl)-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine;hydroiodide
CID 111989884
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111760237
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-(2-methylsulfonylethyl)guanidine
CID 111528515
2-[[butylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110042558
1-cyclohexyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine
CID 110959303
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]guanidine;hydroiodide
CID 111993074
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111763366
1-(3-ethylsulfinylcyclohexyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 109436926
2-[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042569

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylsulfamoyl)ethyl]-3-(3-ethylsulfanylcyclohexyl)-2-methylguanidine?
The IUPAC name of 1-[2-(diethylsulfamoyl)ethyl]-3-(3-ethylsulfanylcyclohexyl)-2-methylguanidine (CID 111997391) is 1-[2-(diethylsulfamoyl)ethyl]-3-(3-ethylsulfanylcyclohexyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(diethylsulfamoyl)ethyl]-3-(3-ethylsulfanylcyclohexyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(diethylsulfamoyl)ethyl]-3-(3-ethylsulfanylcyclohexyl)-2-methylguanidine is CCSC1CCCC(N/C(=N/C)NCCS(=O)(=O)N(CC)CC)C1.
What is the InChIKey of 1-[2-(diethylsulfamoyl)ethyl]-3-(3-ethylsulfanylcyclohexyl)-2-methylguanidine?
The InChIKey is KNDVWINWQGOIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O2S2/c1-5-20(6-2)24(21,22)12-11-18-16(17-4)19-14-9-8-10-15(13-14)23-7-3/h14-15H,5-13H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-[2-(diethylsulfamoyl)ethyl]-3-(3-ethylsulfanylcyclohexyl)-2-methylguanidine?
1-[2-(diethylsulfamoyl)ethyl]-3-(3-ethylsulfanylcyclohexyl)-2-methylguanidine has a molecular weight of 378.61 g/mol, XLogP of 1.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylsulfamoyl)ethyl]-3-(3-ethylsulfanylcyclohexyl)-2-methylguanidine is sourced from PubChem (CID 111997391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).