N'-hydroxy-2-(2-methylfuran-3-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide

C13H11F3N2O2S — CID 107780249

IUPACN'-hydroxy-2-(2-methylfuran-3-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide
SMILESCc1occc1Sc1ccc(C(F)(F)F)cc1/C(N)=N/O
InChIInChI=1S/C13H11F3N2O2S/c1-7-10(4-5-20-7)21-11-3-2-8(13(14,15)16)6-9(11)12(17)18-19/h2-6,19H,1H3,(H2,17,18)
InChIKeyFGCIFTLWIUFLSK-UHFFFAOYSA-N
MW316.30 g/mol
LogP3.85
Rot. Bonds3

About N'-hydroxy-2-(2-methylfuran-3-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide

N'-hydroxy-2-(2-methylfuran-3-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide (PubChem CID 107780249) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is N'-hydroxy-2-(2-methylfuran-3-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-(2-methylfuran-3-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide
PubChem CID107780249
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC NameN'-hydroxy-2-(2-methylfuran-3-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide
SMILESCc1occc1Sc1ccc(C(F)(F)F)cc1/C(N)=N/O
InChIInChI=1S/C13H11F3N2O2S/c1-7-10(4-5-20-7)21-11-3-2-8(13(14,15)16)6-9(11)12(17)18-19/h2-6,19H,1H3,(H2,17,18)
InChIKeyFGCIFTLWIUFLSK-UHFFFAOYSA-N
XLogP3.85
TPSA71.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N'-hydroxy-2-phenylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide
CID 43331404
N'-hydroxy-2-(1,3-thiazol-2-ylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide
CID 61220460
N'-hydroxy-6-methyl-2-(2-methylfuran-3-yl)sulfanylpyrimidine-4-carboximidamide
CID 136778518
N'-hydroxy-2-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 114000743
2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide
CID 79177638
N'-hydroxy-2-[methyl(pentan-2-yl)amino]-5-(trifluoromethyl)benzenecarboximidamide
CID 43572150
N'-hydroxy-2-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)benzenecarboximidamide
CID 54879441
N'-hydroxy-3-methyl-4-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 107780335
2-amino-4-fluoro-5-(2-methylfuran-3-yl)sulfanylbenzoic acid
CID 114000883
N'-hydroxy-2-[methyl(pentyl)amino]-5-(trifluoromethyl)benzenecarboximidamide
CID 43294939
1-ethyl-3-[2-[(Z)-N'-hydroxycarbamimidoyl]-4-(trifluoromethyl)phenyl]urea
CID 115911706
[3-methyl-4-(2-methylfuran-3-yl)sulfanylphenyl]methanamine
CID 107783293

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-(2-methylfuran-3-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-(2-methylfuran-3-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide (CID 107780249) is N'-hydroxy-2-(2-methylfuran-3-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-(2-methylfuran-3-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-(2-methylfuran-3-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide is Cc1occc1Sc1ccc(C(F)(F)F)cc1/C(N)=N/O.
What is the InChIKey of N'-hydroxy-2-(2-methylfuran-3-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is FGCIFTLWIUFLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c1-7-10(4-5-20-7)21-11-3-2-8(13(14,15)16)6-9(11)12(17)18-19/h2-6,19H,1H3,(H2,17,18).
What are the key properties of N'-hydroxy-2-(2-methylfuran-3-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide?
N'-hydroxy-2-(2-methylfuran-3-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 316.30 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-(2-methylfuran-3-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 107780249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).