2-[butyl-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]amino]-N'-hydroxyethanimidamide

C15H24FN3OS — CID 123281936

IUPAC2-[butyl-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]amino]-N'-hydroxyethanimidamide
SMILESCCCCN(CCSCc1ccc(F)cc1)CC(N)=NO
InChIInChI=1S/C15H24FN3OS/c1-2-3-8-19(11-15(17)18-20)9-10-21-12-13-4-6-14(16)7-5-13/h4-7,20H,2-3,8-12H2,1H3,(H2,17,18)
InChIKeyQHFFTMSDJGGUQF-UHFFFAOYSA-N
MW313.44 g/mol
LogP2.91
Rot. Bonds10

About 2-[butyl-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]amino]-N'-hydroxyethanimidamide

2-[butyl-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]amino]-N'-hydroxyethanimidamide (PubChem CID 123281936) has the molecular formula C15H24FN3OS and a molecular weight of 313.44 g/mol. Its IUPAC name is 2-[butyl-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]amino]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[butyl-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]amino]-N'-hydroxyethanimidamide
PubChem CID123281936
Molecular FormulaC15H24FN3OS
Molecular Weight313.44 g/mol
Exact Mass313.16
IUPAC Name2-[butyl-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]amino]-N'-hydroxyethanimidamide
SMILESCCCCN(CCSCc1ccc(F)cc1)CC(N)=NO
InChIInChI=1S/C15H24FN3OS/c1-2-3-8-19(11-15(17)18-20)9-10-21-12-13-4-6-14(16)7-5-13/h4-7,20H,2-3,8-12H2,1H3,(H2,17,18)
InChIKeyQHFFTMSDJGGUQF-UHFFFAOYSA-N
XLogP2.91
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'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 2-[butyl-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]amino]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[butyl-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]amino]-N'-hydroxyethanimidamide (CID 123281936) is 2-[butyl-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]amino]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[butyl-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]amino]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[butyl-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]amino]-N'-hydroxyethanimidamide is CCCCN(CCSCc1ccc(F)cc1)CC(N)=NO.
What is the InChIKey of 2-[butyl-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]amino]-N'-hydroxyethanimidamide?
The InChIKey is QHFFTMSDJGGUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3OS/c1-2-3-8-19(11-15(17)18-20)9-10-21-12-13-4-6-14(16)7-5-13/h4-7,20H,2-3,8-12H2,1H3,(H2,17,18).
What are the key properties of 2-[butyl-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]amino]-N'-hydroxyethanimidamide?
2-[butyl-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]amino]-N'-hydroxyethanimidamide has a molecular weight of 313.44 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]amino]-N'-hydroxyethanimidamide is sourced from PubChem (CID 123281936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).