1-[(3-fluorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide

C14H20FN3OS — CID 77108680

IUPAC1-[(3-fluorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
SMILESCSC1(C(N)=NO)CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C14H20FN3OS/c1-20-14(13(16)17-19)5-7-18(8-6-14)10-11-3-2-4-12(15)9-11/h2-4,9,19H,5-8,10H2,1H3,(H2,16,17)
InChIKeyIFROCZHQLMMOGY-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.27
Rot. Bonds4

About 1-[(3-fluorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide

1-[(3-fluorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide (PubChem CID 77108680) has the molecular formula C14H20FN3OS and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
PubChem CID77108680
Molecular FormulaC14H20FN3OS
Molecular Weight297.40 g/mol
Exact Mass297.13
IUPAC Name1-[(3-fluorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
SMILESCSC1(C(N)=NO)CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C14H20FN3OS/c1-20-14(13(16)17-19)5-7-18(8-6-14)10-11-3-2-4-12(15)9-11/h2-4,9,19H,5-8,10H2,1H3,(H2,16,17)
InChIKeyIFROCZHQLMMOGY-UHFFFAOYSA-N
XLogP2.27
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.27
H-Bond Donors ≤ 52
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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Related Compounds

1-[(3-chlorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 77108638
1-[(2,4-difluorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 77108688
N'-hydroxy-4-methylsulfanyl-1-(thiophen-3-ylmethyl)piperidine-4-carboximidamide
CID 77108644
N'-hydroxy-1-[(2-methylphenyl)methyl]-4-methylsulfanylpiperidine-4-carboximidamide
CID 77108640
1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 77108637
8-[(3-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 6466091
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
1-[(3-chlorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
CID 3133648
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide
CID 63342150
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanethioamide
CID 63341656
1-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide
CID 102616110
1-[(3-bromo-4-fluorophenyl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide
CID 107161861

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide (CID 77108680) is 1-[(3-fluorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide is CSC1(C(N)=NO)CCN(Cc2cccc(F)c2)CC1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide?
The InChIKey is IFROCZHQLMMOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3OS/c1-20-14(13(16)17-19)5-7-18(8-6-14)10-11-3-2-4-12(15)9-11/h2-4,9,19H,5-8,10H2,1H3,(H2,16,17).
What are the key properties of 1-[(3-fluorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide?
1-[(3-fluorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide has a molecular weight of 297.40 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide is sourced from PubChem (CID 77108680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).