N'-hydroxy-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-6-methylsulfanylbenzenecarboximidamide

C12H16F3N3O2S — CID 107480127

IUPACN'-hydroxy-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-6-methylsulfanylbenzenecarboximidamide
SMILESCSc1cccc(N(CCO)CC(F)(F)F)c1/C(N)=N/O
InChIInChI=1S/C12H16F3N3O2S/c1-21-9-4-2-3-8(10(9)11(16)17-20)18(5-6-19)7-12(13,14)15/h2-4,19-20H,5-7H2,1H3,(H2,16,17)
InChIKeyXLDRJUZTFBIVCX-UHFFFAOYSA-N
MW323.34 g/mol
LogP1.86
Rot. Bonds6

About N'-hydroxy-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-6-methylsulfanylbenzenecarboximidamide

N'-hydroxy-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-6-methylsulfanylbenzenecarboximidamide (PubChem CID 107480127) has the molecular formula C12H16F3N3O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is N'-hydroxy-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-6-methylsulfanylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-6-methylsulfanylbenzenecarboximidamide
PubChem CID107480127
Molecular FormulaC12H16F3N3O2S
Molecular Weight323.34 g/mol
Exact Mass323.09
IUPAC NameN'-hydroxy-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-6-methylsulfanylbenzenecarboximidamide
SMILESCSc1cccc(N(CCO)CC(F)(F)F)c1/C(N)=N/O
InChIInChI=1S/C12H16F3N3O2S/c1-21-9-4-2-3-8(10(9)11(16)17-20)18(5-6-19)7-12(13,14)15/h2-4,19-20H,5-7H2,1H3,(H2,16,17)
InChIKeyXLDRJUZTFBIVCX-UHFFFAOYSA-N
XLogP1.86
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.86
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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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-6-methylsulfanylbenzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-6-methylsulfanylbenzenecarboximidamide (CID 107480127) is N'-hydroxy-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-6-methylsulfanylbenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-6-methylsulfanylbenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-6-methylsulfanylbenzenecarboximidamide is CSc1cccc(N(CCO)CC(F)(F)F)c1/C(N)=N/O.
What is the InChIKey of N'-hydroxy-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-6-methylsulfanylbenzenecarboximidamide?
The InChIKey is XLDRJUZTFBIVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2S/c1-21-9-4-2-3-8(10(9)11(16)17-20)18(5-6-19)7-12(13,14)15/h2-4,19-20H,5-7H2,1H3,(H2,16,17).
What are the key properties of N'-hydroxy-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-6-methylsulfanylbenzenecarboximidamide?
N'-hydroxy-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-6-methylsulfanylbenzenecarboximidamide has a molecular weight of 323.34 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-6-methylsulfanylbenzenecarboximidamide is sourced from PubChem (CID 107480127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).