2-fluoro-N'-hydroxy-3-[(3-methylcyclohexyl)sulfanylmethyl]benzenecarboximidamide

C15H21FN2OS — CID 107118398

IUPAC2-fluoro-N'-hydroxy-3-[(3-methylcyclohexyl)sulfanylmethyl]benzenecarboximidamide
SMILESCC1CCCC(SCc2cccc(/C(N)=N/O)c2F)C1
InChIInChI=1S/C15H21FN2OS/c1-10-4-2-6-12(8-10)20-9-11-5-3-7-13(14(11)16)15(17)18-19/h3,5,7,10,12,19H,2,4,6,8-9H2,1H3,(H2,17,18)
InChIKeyPBFZYLMNHSDJHM-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.73
Rot. Bonds4

About 2-fluoro-N'-hydroxy-3-[(3-methylcyclohexyl)sulfanylmethyl]benzenecarboximidamide

2-fluoro-N'-hydroxy-3-[(3-methylcyclohexyl)sulfanylmethyl]benzenecarboximidamide (PubChem CID 107118398) has the molecular formula C15H21FN2OS and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-fluoro-N'-hydroxy-3-[(3-methylcyclohexyl)sulfanylmethyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-fluoro-N'-hydroxy-3-[(3-methylcyclohexyl)sulfanylmethyl]benzenecarboximidamide
PubChem CID107118398
Molecular FormulaC15H21FN2OS
Molecular Weight296.41 g/mol
Exact Mass296.14
IUPAC Name2-fluoro-N'-hydroxy-3-[(3-methylcyclohexyl)sulfanylmethyl]benzenecarboximidamide
SMILESCC1CCCC(SCc2cccc(/C(N)=N/O)c2F)C1
InChIInChI=1S/C15H21FN2OS/c1-10-4-2-6-12(8-10)20-9-11-5-3-7-13(14(11)16)15(17)18-19/h3,5,7,10,12,19H,2,4,6,8-9H2,1H3,(H2,17,18)
InChIKeyPBFZYLMNHSDJHM-UHFFFAOYSA-N
XLogP3.73
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.73
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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Related Compounds

2-(cyclopentylsulfanylmethyl)-N'-hydroxybenzenecarboximidamide
CID 76982857
N'-hydroxy-3-methyl-2-(3-methylcyclohexyl)sulfanylbenzenecarboximidamide
CID 107110933
2-[(3-methylcyclohexyl)sulfanylmethyl]benzohydrazide
CID 63580703
2-bromo-3-[(3-methylcyclohexyl)sulfanylmethyl]aniline
CID 114048829
3-[(3-methylcyclohexyl)sulfanylmethyl]pyridin-2-amine
CID 62721197
methyl 2-[(3-methylcyclohexyl)sulfanylmethyl]benzoate
CID 82975836
2-fluoro-N'-hydroxy-3-[(3-methoxycyclohexyl)oxymethyl]benzenecarboximidamide
CID 107117665
N'-hydroxy-2-[[methyl-(3-methylcyclohexyl)amino]methyl]benzenecarboximidamide
CID 76904281
2-fluoro-N'-hydroxy-3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 107117498
3-[[(3-ethylcyclohexyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117141
2-fluoro-N'-hydroxy-3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]benzenecarboximidamide
CID 107116609
2-fluoro-N'-hydroxy-3-[(prop-2-ynylamino)methyl]benzenecarboximidamide
CID 107116640

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N'-hydroxy-3-[(3-methylcyclohexyl)sulfanylmethyl]benzenecarboximidamide?
The IUPAC name of 2-fluoro-N'-hydroxy-3-[(3-methylcyclohexyl)sulfanylmethyl]benzenecarboximidamide (CID 107118398) is 2-fluoro-N'-hydroxy-3-[(3-methylcyclohexyl)sulfanylmethyl]benzenecarboximidamide.
What is the SMILES notation for 2-fluoro-N'-hydroxy-3-[(3-methylcyclohexyl)sulfanylmethyl]benzenecarboximidamide?
The canonical SMILES for 2-fluoro-N'-hydroxy-3-[(3-methylcyclohexyl)sulfanylmethyl]benzenecarboximidamide is CC1CCCC(SCc2cccc(/C(N)=N/O)c2F)C1.
What is the InChIKey of 2-fluoro-N'-hydroxy-3-[(3-methylcyclohexyl)sulfanylmethyl]benzenecarboximidamide?
The InChIKey is PBFZYLMNHSDJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2OS/c1-10-4-2-6-12(8-10)20-9-11-5-3-7-13(14(11)16)15(17)18-19/h3,5,7,10,12,19H,2,4,6,8-9H2,1H3,(H2,17,18).
What are the key properties of 2-fluoro-N'-hydroxy-3-[(3-methylcyclohexyl)sulfanylmethyl]benzenecarboximidamide?
2-fluoro-N'-hydroxy-3-[(3-methylcyclohexyl)sulfanylmethyl]benzenecarboximidamide has a molecular weight of 296.41 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N'-hydroxy-3-[(3-methylcyclohexyl)sulfanylmethyl]benzenecarboximidamide is sourced from PubChem (CID 107118398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).