5-(butylsulfanylmethyl)-N'-hydroxy-2-methoxybenzenecarboximidamide

C13H20N2O2S — CID 77066115

IUPAC5-(butylsulfanylmethyl)-N'-hydroxy-2-methoxybenzenecarboximidamide
SMILESCCCCSCc1ccc(OC)c(C(N)=NO)c1
InChIInChI=1S/C13H20N2O2S/c1-3-4-7-18-9-10-5-6-12(17-2)11(8-10)13(14)15-16/h5-6,8,16H,3-4,7,9H2,1-2H3,(H2,14,15)
InChIKeyZKOLVCJLAOHXJJ-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.82
Rot. Bonds7

About 5-(butylsulfanylmethyl)-N'-hydroxy-2-methoxybenzenecarboximidamide

5-(butylsulfanylmethyl)-N'-hydroxy-2-methoxybenzenecarboximidamide (PubChem CID 77066115) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 5-(butylsulfanylmethyl)-N'-hydroxy-2-methoxybenzenecarboximidamide.

Molecular Properties

Compound Name5-(butylsulfanylmethyl)-N'-hydroxy-2-methoxybenzenecarboximidamide
PubChem CID77066115
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name5-(butylsulfanylmethyl)-N'-hydroxy-2-methoxybenzenecarboximidamide
SMILESCCCCSCc1ccc(OC)c(C(N)=NO)c1
InChIInChI=1S/C13H20N2O2S/c1-3-4-7-18-9-10-5-6-12(17-2)11(8-10)13(14)15-16/h5-6,8,16H,3-4,7,9H2,1-2H3,(H2,14,15)
InChIKeyZKOLVCJLAOHXJJ-UHFFFAOYSA-N
XLogP2.82
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.82
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

N'-hydroxy-2-methoxy-5-(propylsulfanylmethyl)benzenecarboximidamide
CID 65340258
N'-hydroxy-2-methoxy-5-(propylaminomethyl)benzenecarboximidamide
CID 77065913
N'-hydroxy-2-methoxy-5-(methoxymethyl)benzenecarboximidamide
CID 77066179
N'-hydroxy-2-methoxy-5-[(2-methylsulfanylethylamino)methyl]benzenecarboximidamide
CID 65340181
5-(cyclopentylsulfanylmethyl)-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 77065983
2-methoxy-5-(propylsulfanylmethyl)benzenecarboximidamide
CID 65339779
N'-hydroxy-5-[(3-hydroxypropylamino)methyl]-2-methoxybenzenecarboximidamide
CID 77065859
5-[(3-ethoxypropylamino)methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 77065815
N'-hydroxy-5-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxybenzenecarboximidamide
CID 77065806
N'-hydroxy-2-methoxy-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarboximidamide
CID 77065947
2-(butylsulfanylmethyl)-N'-hydroxybenzenecarboximidamide
CID 43615814
5-[[bis(2-hydroxyethyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 77065876

Frequently Asked Questions

What is the IUPAC name of 5-(butylsulfanylmethyl)-N'-hydroxy-2-methoxybenzenecarboximidamide?
The IUPAC name of 5-(butylsulfanylmethyl)-N'-hydroxy-2-methoxybenzenecarboximidamide (CID 77066115) is 5-(butylsulfanylmethyl)-N'-hydroxy-2-methoxybenzenecarboximidamide.
What is the SMILES notation for 5-(butylsulfanylmethyl)-N'-hydroxy-2-methoxybenzenecarboximidamide?
The canonical SMILES for 5-(butylsulfanylmethyl)-N'-hydroxy-2-methoxybenzenecarboximidamide is CCCCSCc1ccc(OC)c(C(N)=NO)c1.
What is the InChIKey of 5-(butylsulfanylmethyl)-N'-hydroxy-2-methoxybenzenecarboximidamide?
The InChIKey is ZKOLVCJLAOHXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-3-4-7-18-9-10-5-6-12(17-2)11(8-10)13(14)15-16/h5-6,8,16H,3-4,7,9H2,1-2H3,(H2,14,15).
What are the key properties of 5-(butylsulfanylmethyl)-N'-hydroxy-2-methoxybenzenecarboximidamide?
5-(butylsulfanylmethyl)-N'-hydroxy-2-methoxybenzenecarboximidamide has a molecular weight of 268.38 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butylsulfanylmethyl)-N'-hydroxy-2-methoxybenzenecarboximidamide is sourced from PubChem (CID 77066115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).