2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-ethylsulfanyl-N'-hydroxybenzenecarboximidamide

C13H19F2N3O2S — CID 107480056

IUPAC2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-ethylsulfanyl-N'-hydroxybenzenecarboximidamide
SMILESCCSc1cccc(N(CCO)CC(F)F)c1/C(N)=N/O
InChIInChI=1S/C13H19F2N3O2S/c1-2-21-10-5-3-4-9(12(10)13(16)17-20)18(6-7-19)8-11(14)15/h3-5,11,19-20H,2,6-8H2,1H3,(H2,16,17)
InChIKeySLVMJRRRDTXLIK-UHFFFAOYSA-N
MW319.38 g/mol
LogP1.96
Rot. Bonds8

About 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-ethylsulfanyl-N'-hydroxybenzenecarboximidamide

2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-ethylsulfanyl-N'-hydroxybenzenecarboximidamide (PubChem CID 107480056) has the molecular formula C13H19F2N3O2S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-ethylsulfanyl-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-ethylsulfanyl-N'-hydroxybenzenecarboximidamide
PubChem CID107480056
Molecular FormulaC13H19F2N3O2S
Molecular Weight319.38 g/mol
Exact Mass319.12
IUPAC Name2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-ethylsulfanyl-N'-hydroxybenzenecarboximidamide
SMILESCCSc1cccc(N(CCO)CC(F)F)c1/C(N)=N/O
InChIInChI=1S/C13H19F2N3O2S/c1-2-21-10-5-3-4-9(12(10)13(16)17-20)18(6-7-19)8-11(14)15/h3-5,11,19-20H,2,6-8H2,1H3,(H2,16,17)
InChIKeySLVMJRRRDTXLIK-UHFFFAOYSA-N
XLogP1.96
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethylsulfanyl-N'-hydroxy-6-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide
CID 104552126
2-ethylsulfanyl-N'-hydroxy-6-(2-hydroxyethylsulfanyl)benzenecarboximidamide
CID 113385918
2-chloro-6-ethylsulfanyl-N'-hydroxybenzenecarboximidamide
CID 76945000
6-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxypyridine-2-carboximidamide
CID 136858019
2-ethylsulfanyl-N'-hydroxy-6-(2-methylbutylsulfanyl)benzenecarboximidamide
CID 107749725
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 107480053
2-[ethyl(2-methylbutyl)amino]-6-fluoro-N'-hydroxybenzenecarboximidamide
CID 79519700
2-[2-[(1R)-1-aminoethyl]-N-(2,2-difluoroethyl)anilino]ethanol
CID 107480549
(1R)-1-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]phenyl]propan-1-ol
CID 107480997
2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxypyridine-3-carboximidamide
CID 107480051
2-[2-(aminomethyl)-3-bromo-N-(2,2-difluoroethyl)anilino]ethanol
CID 107478448
2-chloro-N'-hydroxy-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide
CID 76944987

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-ethylsulfanyl-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-ethylsulfanyl-N'-hydroxybenzenecarboximidamide (CID 107480056) is 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-ethylsulfanyl-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-ethylsulfanyl-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-ethylsulfanyl-N'-hydroxybenzenecarboximidamide is CCSc1cccc(N(CCO)CC(F)F)c1/C(N)=N/O.
What is the InChIKey of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-ethylsulfanyl-N'-hydroxybenzenecarboximidamide?
The InChIKey is SLVMJRRRDTXLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O2S/c1-2-21-10-5-3-4-9(12(10)13(16)17-20)18(6-7-19)8-11(14)15/h3-5,11,19-20H,2,6-8H2,1H3,(H2,16,17).
What are the key properties of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-ethylsulfanyl-N'-hydroxybenzenecarboximidamide?
2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-ethylsulfanyl-N'-hydroxybenzenecarboximidamide has a molecular weight of 319.38 g/mol, XLogP of 1.96, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-ethylsulfanyl-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 107480056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).