N'-hydroxy-2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide

C11H13F3N2O2S — CID 43446115

IUPACN'-hydroxy-2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide
SMILESCOCCSc1ccc(C(F)(F)F)cc1/C(N)=N/O
InChIInChI=1S/C11H13F3N2O2S/c1-18-4-5-19-9-3-2-7(11(12,13)14)6-8(9)10(15)16-17/h2-3,6,17H,4-5H2,1H3,(H2,15,16)
InChIKeyRKCNOOZMKHCMME-UHFFFAOYSA-N
MW294.30 g/mol
LogP2.54
Rot. Bonds5

About N'-hydroxy-2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide

N'-hydroxy-2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide (PubChem CID 43446115) has the molecular formula C11H13F3N2O2S and a molecular weight of 294.30 g/mol. Its IUPAC name is N'-hydroxy-2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide
PubChem CID43446115
Molecular FormulaC11H13F3N2O2S
Molecular Weight294.30 g/mol
Exact Mass294.06
IUPAC NameN'-hydroxy-2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide
SMILESCOCCSc1ccc(C(F)(F)F)cc1/C(N)=N/O
InChIInChI=1S/C11H13F3N2O2S/c1-18-4-5-19-9-3-2-7(11(12,13)14)6-8(9)10(15)16-17/h2-3,6,17H,4-5H2,1H3,(H2,15,16)
InChIKeyRKCNOOZMKHCMME-UHFFFAOYSA-N
XLogP2.54
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

CID 43140202
CID 43140202
3-fluoro-N'-hydroxy-4-methylsulfanylbenzenecarboximidamide
CID 57856596
2-fluoro-N'-hydroxy-4-methylsulfanylbenzenecarboximidamide
CID 58022708
methyl 2-[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfanylacetate
CID 58022769
N'-Hydroxy-4-[(trifluoromethyl)sulphanyl]benzenecarboximidamide
CID 74860196
3-Fluoro-N-hydroxy-4-methylsulfanylbenzamidine
CID 76644650
methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]sulfanylacetate
CID 91312716
2-fluoro-N'-hydroxy-4-methylsulfanylbenzenecarboximidamide
CID 91401109
N'-(2,2-dimethylpropoxy)-2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)benzenecarboximidamide
CID 140250745
N'-hydroxy-4-(trifluoromethylsulfanyl)benzenecarboximidamide
CID 148858221
4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43097412
2-ethylsulfanyl-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide
CID 43153737

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide (CID 43446115) is N'-hydroxy-2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide is COCCSc1ccc(C(F)(F)F)cc1/C(N)=N/O.
What is the InChIKey of N'-hydroxy-2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is RKCNOOZMKHCMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2S/c1-18-4-5-19-9-3-2-7(11(12,13)14)6-8(9)10(15)16-17/h2-3,6,17H,4-5H2,1H3,(H2,15,16).
What are the key properties of N'-hydroxy-2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide?
N'-hydroxy-2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 294.30 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 43446115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).