N'-hydroxy-2-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide

C13H14N2O2S — CID 114000743

IUPACN'-hydroxy-2-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide
SMILESCc1occc1SCc1ccccc1/C(N)=N/O
InChIInChI=1S/C13H14N2O2S/c1-9-12(6-7-17-9)18-8-10-4-2-3-5-11(10)13(14)15-16/h2-7,16H,8H2,1H3,(H2,14,15)
InChIKeyPJCUMDMYZJHSNP-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.97
Rot. Bonds4

About N'-hydroxy-2-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide

N'-hydroxy-2-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide (PubChem CID 114000743) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is N'-hydroxy-2-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide
PubChem CID114000743
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC NameN'-hydroxy-2-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide
SMILESCc1occc1SCc1ccccc1/C(N)=N/O
InChIInChI=1S/C13H14N2O2S/c1-9-12(6-7-17-9)18-8-10-4-2-3-5-11(10)13(14)15-16/h2-7,16H,8H2,1H3,(H2,14,15)
InChIKeyPJCUMDMYZJHSNP-UHFFFAOYSA-N
XLogP2.97
TPSA71.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.97
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-3-methyl-4-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 107780335
N'-hydroxy-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 76933124
2-[(4-fluorophenyl)sulfanylmethyl]-N'-hydroxybenzenecarboximidamide
CID 43187738
N'-hydroxy-3-(2-methylfuran-3-yl)sulfanylpropanimidamide
CID 107780325
2-(butylsulfanylmethyl)-N'-hydroxybenzenecarboximidamide
CID 43615814
2-(aminomethyl)-N'-hydroxybenzenecarboximidamide
CID 22358532
N'-hydroxy-2-(oxetan-3-ylsulfanylmethyl)benzenecarboximidamide
CID 79326179
N'-hydroxy-2-(pyrazin-2-ylsulfanylmethyl)benzenecarboximidamide
CID 76995892
N'-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]benzenecarboximidamide
CID 43128379
2-[(2-chlorophenyl)methylsulfanyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 107110977
2-(cyclopentylsulfanylmethyl)-N'-hydroxybenzenecarboximidamide
CID 76982857
N'-hydroxy-2-(2-hydroxyethyl)benzenecarboximidamide
CID 142791611

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide (CID 114000743) is N'-hydroxy-2-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide is Cc1occc1SCc1ccccc1/C(N)=N/O.
What is the InChIKey of N'-hydroxy-2-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide?
The InChIKey is PJCUMDMYZJHSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-9-12(6-7-17-9)18-8-10-4-2-3-5-11(10)13(14)15-16/h2-7,16H,8H2,1H3,(H2,14,15).
What are the key properties of N'-hydroxy-2-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide?
N'-hydroxy-2-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide has a molecular weight of 262.33 g/mol, XLogP of 2.97, 4 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)sulfanylmethyl]benzenecarboximidamide is sourced from PubChem (CID 114000743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).