2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

C15H28F3IN4O2S — CID 109437520

IUPAC2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC(=O)N(C)CC(F)(F)F)C1.I
InChIInChI=1S/C15H27F3N4O2S.HI/c1-4-25(24)12-7-5-6-11(8-12)21-14(19-2)20-9-13(23)22(3)10-15(16,17)18;/h11-12H,4-10H2,1-3H3,(H2,19,20,21);1H
InChIKeyZOUBNDYEIBJTCO-UHFFFAOYSA-N
MW512.38 g/mol
LogP1.87
Rot. Bonds6

About 2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (PubChem CID 109437520) has the molecular formula C15H28F3IN4O2S and a molecular weight of 512.38 g/mol. Its IUPAC name is 2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
PubChem CID109437520
Molecular FormulaC15H28F3IN4O2S
Molecular Weight512.38 g/mol
Exact Mass512.09
IUPAC Name2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC(=O)N(C)CC(F)(F)F)C1.I
InChIInChI=1S/C15H27F3N4O2S.HI/c1-4-25(24)12-7-5-6-11(8-12)21-14(19-2)20-9-13(23)22(3)10-15(16,17)18;/h11-12H,4-10H2,1-3H3,(H2,19,20,21);1H
InChIKeyZOUBNDYEIBJTCO-UHFFFAOYSA-N
XLogP1.87
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.38
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-propylacetamide
CID 109437629
1-(2,2-difluoroethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438875
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 109439594
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 109437433
1-(2-ethoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440620
tert-butyl N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 109439579
1-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109440055
1-[(4-ethylcyclohexyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440066
1-(3-ethylsulfinylcyclohexyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 109436926
1-(cyclooctylmethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437753
1-(3-ethylsulfinylcyclohexyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 109439009
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(E)-pent-3-enyl]guanidine;hydroiodide
CID 109440028

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (CID 109437520) is 2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is CCS(=O)C1CCCC(N/C(=N/C)NCC(=O)N(C)CC(F)(F)F)C1.I.
What is the InChIKey of 2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The InChIKey is ZOUBNDYEIBJTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N4O2S.HI/c1-4-25(24)12-7-5-6-11(8-12)21-14(19-2)20-9-13(23)22(3)10-15(16,17)18;/h11-12H,4-10H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide has a molecular weight of 512.38 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is sourced from PubChem (CID 109437520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).