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

C15H27F3N4O2S — CID 109437521

IUPAC2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC(=O)N(C)CC(F)(F)F)C1
InChIInChI=1S/C15H27F3N4O2S/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)
InChIKeySQJOHDFGHFPOKO-UHFFFAOYSA-N
MW384.47 g/mol
LogP1.25
Rot. Bonds6

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

2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 109437521) has the molecular formula C15H27F3N4O2S and a molecular weight of 384.47 g/mol. Its IUPAC name is 2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID109437521
Molecular FormulaC15H27F3N4O2S
Molecular Weight384.47 g/mol
Exact Mass384.18
IUPAC Name2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC(=O)N(C)CC(F)(F)F)C1
InChIInChI=1S/C15H27F3N4O2S/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)
InChIKeySQJOHDFGHFPOKO-UHFFFAOYSA-N
XLogP1.25
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 51.25
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (CID 109437521) is 2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is CCS(=O)C1CCCC(N/C(=N/C)NCC(=O)N(C)CC(F)(F)F)C1.
What is the InChIKey of 2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is SQJOHDFGHFPOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N4O2S/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).
What are the key properties of 2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 384.47 g/mol, XLogP of 1.25, 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 is sourced from PubChem (CID 109437521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).