3-fluoro-N'-hydroxy-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzenecarboximidamide

C12H13FN4OS — CID 61385264

IUPAC3-fluoro-N'-hydroxy-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzenecarboximidamide
SMILESCn1cc(SCc2ccc(C(N)=NO)cc2F)cn1
InChIInChI=1S/C12H13FN4OS/c1-17-6-10(5-15-17)19-7-9-3-2-8(4-11(9)13)12(14)16-18/h2-6,18H,7H2,1H3,(H2,14,16)
InChIKeyQMPHHARSHMUIDG-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.95
Rot. Bonds4

About 3-fluoro-N'-hydroxy-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzenecarboximidamide

3-fluoro-N'-hydroxy-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzenecarboximidamide (PubChem CID 61385264) has the molecular formula C12H13FN4OS and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzenecarboximidamide
PubChem CID61385264
Molecular FormulaC12H13FN4OS
Molecular Weight280.33 g/mol
Exact Mass280.08
IUPAC Name3-fluoro-N'-hydroxy-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzenecarboximidamide
SMILESCn1cc(SCc2ccc(C(N)=NO)cc2F)cn1
InChIInChI=1S/C12H13FN4OS/c1-17-6-10(5-15-17)19-7-9-3-2-8(4-11(9)13)12(14)16-18/h2-6,18H,7H2,1H3,(H2,14,16)
InChIKeyQMPHHARSHMUIDG-UHFFFAOYSA-N
XLogP1.95
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzenecarboximidamide (CID 61385264) is 3-fluoro-N'-hydroxy-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzenecarboximidamide is Cn1cc(SCc2ccc(C(N)=NO)cc2F)cn1.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzenecarboximidamide?
The InChIKey is QMPHHARSHMUIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4OS/c1-17-6-10(5-15-17)19-7-9-3-2-8(4-11(9)13)12(14)16-18/h2-6,18H,7H2,1H3,(H2,14,16).
What are the key properties of 3-fluoro-N'-hydroxy-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzenecarboximidamide has a molecular weight of 280.33 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzenecarboximidamide is sourced from PubChem (CID 61385264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).