3-fluoro-N'-hydroxy-4-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenecarboximidamide

C14H16FN3OS — CID 77028429

IUPAC3-fluoro-N'-hydroxy-4-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenecarboximidamide
SMILESCc1ccc(CNCc2ccc(C(N)=NO)cc2F)s1
InChIInChI=1S/C14H16FN3OS/c1-9-2-5-12(20-9)8-17-7-11-4-3-10(6-13(11)15)14(16)18-19/h2-6,17,19H,7-8H2,1H3,(H2,16,18)
InChIKeyTUSQMSAGOMMWNA-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.58
Rot. Bonds5

About 3-fluoro-N'-hydroxy-4-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenecarboximidamide

3-fluoro-N'-hydroxy-4-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenecarboximidamide (PubChem CID 77028429) has the molecular formula C14H16FN3OS and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenecarboximidamide
PubChem CID77028429
Molecular FormulaC14H16FN3OS
Molecular Weight293.37 g/mol
Exact Mass293.10
IUPAC Name3-fluoro-N'-hydroxy-4-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenecarboximidamide
SMILESCc1ccc(CNCc2ccc(C(N)=NO)cc2F)s1
InChIInChI=1S/C14H16FN3OS/c1-9-2-5-12(20-9)8-17-7-11-4-3-10(6-13(11)15)14(16)18-19/h2-6,17,19H,7-8H2,1H3,(H2,16,18)
InChIKeyTUSQMSAGOMMWNA-UHFFFAOYSA-N
XLogP2.58
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.58
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenecarboximidamide (CID 77028429) is 3-fluoro-N'-hydroxy-4-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenecarboximidamide is Cc1ccc(CNCc2ccc(C(N)=NO)cc2F)s1.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenecarboximidamide?
The InChIKey is TUSQMSAGOMMWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3OS/c1-9-2-5-12(20-9)8-17-7-11-4-3-10(6-13(11)15)14(16)18-19/h2-6,17,19H,7-8H2,1H3,(H2,16,18).
What are the key properties of 3-fluoro-N'-hydroxy-4-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenecarboximidamide has a molecular weight of 293.37 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenecarboximidamide is sourced from PubChem (CID 77028429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).