1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine

C16H31F3N4OS — CID 109438515

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
SMILESCCN/C(=N\CCN(C)CC(F)(F)F)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C16H31F3N4OS/c1-4-20-15(21-9-10-23(3)12-16(17,18)19)22-13-7-6-8-14(11-13)25(24)5-2/h13-14H,4-12H2,1-3H3,(H2,20,21,22)
InChIKeyKJBKMULSIXOWGD-UHFFFAOYSA-N
MW384.51 g/mol
LogP2.12
Rot. Bonds8

About 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine (PubChem CID 109438515) has the molecular formula C16H31F3N4OS and a molecular weight of 384.51 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
PubChem CID109438515
Molecular FormulaC16H31F3N4OS
Molecular Weight384.51 g/mol
Exact Mass384.22
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
SMILESCCN/C(=N\CCN(C)CC(F)(F)F)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C16H31F3N4OS/c1-4-20-15(21-9-10-23(3)12-16(17,18)19)22-13-7-6-8-14(11-13)25(24)5-2/h13-14H,4-12H2,1-3H3,(H2,20,21,22)
InChIKeyKJBKMULSIXOWGD-UHFFFAOYSA-N
XLogP2.12
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.12
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 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine (CID 109438515) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine is CCN/C(=N\CCN(C)CC(F)(F)F)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine?
The InChIKey is KJBKMULSIXOWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3N4OS/c1-4-20-15(21-9-10-23(3)12-16(17,18)19)22-13-7-6-8-14(11-13)25(24)5-2/h13-14H,4-12H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine has a molecular weight of 384.51 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine is sourced from PubChem (CID 109438515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).