2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-ethylsulfanylbenzenecarboximidamide

C13H19F2N3OS — CID 107480194

IUPAC2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-ethylsulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1c(SCC)cccc1N(CCO)CC(F)F
InChIInChI=1S/C13H19F2N3OS/c1-2-20-10-5-3-4-9(12(10)13(16)17)18(6-7-19)8-11(14)15/h3-5,11,19H,2,6-8H2,1H3,(H3,16,17)
InChIKeyZVRGNNMRTPDDKT-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.15
Rot. Bonds8

About 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-ethylsulfanylbenzenecarboximidamide

2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-ethylsulfanylbenzenecarboximidamide (PubChem CID 107480194) has the molecular formula C13H19F2N3OS and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-ethylsulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-ethylsulfanylbenzenecarboximidamide
PubChem CID107480194
Molecular FormulaC13H19F2N3OS
Molecular Weight303.38 g/mol
Exact Mass303.12
IUPAC Name2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-ethylsulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1c(SCC)cccc1N(CCO)CC(F)F
InChIInChI=1S/C13H19F2N3OS/c1-2-20-10-5-3-4-9(12(10)13(16)17)18(6-7-19)8-11(14)15/h3-5,11,19H,2,6-8H2,1H3,(H3,16,17)
InChIKeyZVRGNNMRTPDDKT-UHFFFAOYSA-N
XLogP2.15
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.15
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-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-ethylsulfanylbenzenecarboximidamide?
The IUPAC name of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-ethylsulfanylbenzenecarboximidamide (CID 107480194) is 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-ethylsulfanylbenzenecarboximidamide.
What is the SMILES notation for 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-ethylsulfanylbenzenecarboximidamide?
The canonical SMILES for 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-ethylsulfanylbenzenecarboximidamide is [H]/N=C(\N)c1c(SCC)cccc1N(CCO)CC(F)F.
What is the InChIKey of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-ethylsulfanylbenzenecarboximidamide?
The InChIKey is ZVRGNNMRTPDDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3OS/c1-2-20-10-5-3-4-9(12(10)13(16)17)18(6-7-19)8-11(14)15/h3-5,11,19H,2,6-8H2,1H3,(H3,16,17).
What are the key properties of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-ethylsulfanylbenzenecarboximidamide?
2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-ethylsulfanylbenzenecarboximidamide has a molecular weight of 303.38 g/mol, XLogP of 2.15, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-ethylsulfanylbenzenecarboximidamide is sourced from PubChem (CID 107480194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).