2-ethylsulfanyl-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide

C13H18F3N3OS — CID 107480227

IUPAC2-ethylsulfanyl-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(SCC)cccc1N(CCO)CC(F)(F)F
InChIInChI=1S/C13H18F3N3OS/c1-2-21-10-5-3-4-9(11(10)12(17)18)19(6-7-20)8-13(14,15)16/h3-5,20H,2,6-8H2,1H3,(H3,17,18)
InChIKeyOVQKSTOSBUMQIF-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.44
Rot. Bonds7

About 2-ethylsulfanyl-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide

2-ethylsulfanyl-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide (PubChem CID 107480227) has the molecular formula C13H18F3N3OS and a molecular weight of 321.37 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name2-ethylsulfanyl-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
PubChem CID107480227
Molecular FormulaC13H18F3N3OS
Molecular Weight321.37 g/mol
Exact Mass321.11
IUPAC Name2-ethylsulfanyl-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(SCC)cccc1N(CCO)CC(F)(F)F
InChIInChI=1S/C13H18F3N3OS/c1-2-21-10-5-3-4-9(11(10)12(17)18)19(6-7-20)8-13(14,15)16/h3-5,20H,2,6-8H2,1H3,(H3,17,18)
InChIKeyOVQKSTOSBUMQIF-UHFFFAOYSA-N
XLogP2.44
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.44
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide?
The IUPAC name of 2-ethylsulfanyl-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide (CID 107480227) is 2-ethylsulfanyl-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide.
What is the SMILES notation for 2-ethylsulfanyl-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide?
The canonical SMILES for 2-ethylsulfanyl-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide is [H]/N=C(\N)c1c(SCC)cccc1N(CCO)CC(F)(F)F.
What is the InChIKey of 2-ethylsulfanyl-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide?
The InChIKey is OVQKSTOSBUMQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3OS/c1-2-21-10-5-3-4-9(11(10)12(17)18)19(6-7-20)8-13(14,15)16/h3-5,20H,2,6-8H2,1H3,(H3,17,18).
What are the key properties of 2-ethylsulfanyl-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide?
2-ethylsulfanyl-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide has a molecular weight of 321.37 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide is sourced from PubChem (CID 107480227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).