N'-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-methylpiperidine-1-carboximidamide

C16H24FN3S — CID 110919600

IUPACN'-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-methylpiperidine-1-carboximidamide
SMILESCC1CCN(/C(N)=N/CCSCc2ccccc2F)CC1
InChIInChI=1S/C16H24FN3S/c1-13-6-9-20(10-7-13)16(18)19-8-11-21-12-14-4-2-3-5-15(14)17/h2-5,13H,6-12H2,1H3,(H2,18,19)
InChIKeyNSQOPVSLFRGOHH-UHFFFAOYSA-N
MW309.45 g/mol
LogP3.11
Rot. Bonds5

About N'-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-methylpiperidine-1-carboximidamide

N'-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-methylpiperidine-1-carboximidamide (PubChem CID 110919600) has the molecular formula C16H24FN3S and a molecular weight of 309.45 g/mol. Its IUPAC name is N'-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-methylpiperidine-1-carboximidamide
PubChem CID110919600
Molecular FormulaC16H24FN3S
Molecular Weight309.45 g/mol
Exact Mass309.17
IUPAC NameN'-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-methylpiperidine-1-carboximidamide
SMILESCC1CCN(/C(N)=N/CCSCc2ccccc2F)CC1
InChIInChI=1S/C16H24FN3S/c1-13-6-9-20(10-7-13)16(18)19-8-11-21-12-14-4-2-3-5-15(14)17/h2-5,13H,6-12H2,1H3,(H2,18,19)
InChIKeyNSQOPVSLFRGOHH-UHFFFAOYSA-N
XLogP3.11
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-methylpiperidine-1-carboximidamide?
The IUPAC name of N'-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-methylpiperidine-1-carboximidamide (CID 110919600) is N'-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-methylpiperidine-1-carboximidamide.
What is the SMILES notation for N'-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-methylpiperidine-1-carboximidamide?
The canonical SMILES for N'-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-methylpiperidine-1-carboximidamide is CC1CCN(/C(N)=N/CCSCc2ccccc2F)CC1.
What is the InChIKey of N'-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-methylpiperidine-1-carboximidamide?
The InChIKey is NSQOPVSLFRGOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3S/c1-13-6-9-20(10-7-13)16(18)19-8-11-21-12-14-4-2-3-5-15(14)17/h2-5,13H,6-12H2,1H3,(H2,18,19).
What are the key properties of N'-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-methylpiperidine-1-carboximidamide?
N'-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-methylpiperidine-1-carboximidamide has a molecular weight of 309.45 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 110919600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).