3-fluoro-N'-hydroxy-4-(3-methylcyclohexyl)sulfanylbenzenecarboximidamide

C14H19FN2OS — CID 76948443

IUPAC3-fluoro-N'-hydroxy-4-(3-methylcyclohexyl)sulfanylbenzenecarboximidamide
SMILESCC1CCCC(Sc2ccc(C(N)=NO)cc2F)C1
InChIInChI=1S/C14H19FN2OS/c1-9-3-2-4-11(7-9)19-13-6-5-10(8-12(13)15)14(16)17-18/h5-6,8-9,11,18H,2-4,7H2,1H3,(H2,16,17)
InChIKeyGDPPQWVZAOVXCW-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.59
Rot. Bonds3

About 3-fluoro-N'-hydroxy-4-(3-methylcyclohexyl)sulfanylbenzenecarboximidamide

3-fluoro-N'-hydroxy-4-(3-methylcyclohexyl)sulfanylbenzenecarboximidamide (PubChem CID 76948443) has the molecular formula C14H19FN2OS and a molecular weight of 282.38 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-(3-methylcyclohexyl)sulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-(3-methylcyclohexyl)sulfanylbenzenecarboximidamide
PubChem CID76948443
Molecular FormulaC14H19FN2OS
Molecular Weight282.38 g/mol
Exact Mass282.12
IUPAC Name3-fluoro-N'-hydroxy-4-(3-methylcyclohexyl)sulfanylbenzenecarboximidamide
SMILESCC1CCCC(Sc2ccc(C(N)=NO)cc2F)C1
InChIInChI=1S/C14H19FN2OS/c1-9-3-2-4-11(7-9)19-13-6-5-10(8-12(13)15)14(16)17-18/h5-6,8-9,11,18H,2-4,7H2,1H3,(H2,16,17)
InChIKeyGDPPQWVZAOVXCW-UHFFFAOYSA-N
XLogP3.59
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-methylcyclohexyl)sulfanylbenzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-(3-methylcyclohexyl)sulfanylbenzenecarboximidamide (CID 76948443) is 3-fluoro-N'-hydroxy-4-(3-methylcyclohexyl)sulfanylbenzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-(3-methylcyclohexyl)sulfanylbenzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-(3-methylcyclohexyl)sulfanylbenzenecarboximidamide is CC1CCCC(Sc2ccc(C(N)=NO)cc2F)C1.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-(3-methylcyclohexyl)sulfanylbenzenecarboximidamide?
The InChIKey is GDPPQWVZAOVXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2OS/c1-9-3-2-4-11(7-9)19-13-6-5-10(8-12(13)15)14(16)17-18/h5-6,8-9,11,18H,2-4,7H2,1H3,(H2,16,17).
What are the key properties of 3-fluoro-N'-hydroxy-4-(3-methylcyclohexyl)sulfanylbenzenecarboximidamide?
3-fluoro-N'-hydroxy-4-(3-methylcyclohexyl)sulfanylbenzenecarboximidamide has a molecular weight of 282.38 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-(3-methylcyclohexyl)sulfanylbenzenecarboximidamide is sourced from PubChem (CID 76948443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).