2-(cyclopentylmethylsulfanyl)-N'-hydroxyquinoline-3-carboximidamide

C16H19N3OS — CID 77034247

IUPAC2-(cyclopentylmethylsulfanyl)-N'-hydroxyquinoline-3-carboximidamide
SMILESNC(=NO)c1cc2ccccc2nc1SCC1CCCC1
InChIInChI=1S/C16H19N3OS/c17-15(19-20)13-9-12-7-3-4-8-14(12)18-16(13)21-10-11-5-1-2-6-11/h3-4,7-9,11,20H,1-2,5-6,10H2,(H2,17,19)
InChIKeyHEVCZTPKVQBHKL-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.61
Rot. Bonds4

About 2-(cyclopentylmethylsulfanyl)-N'-hydroxyquinoline-3-carboximidamide

2-(cyclopentylmethylsulfanyl)-N'-hydroxyquinoline-3-carboximidamide (PubChem CID 77034247) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-(cyclopentylmethylsulfanyl)-N'-hydroxyquinoline-3-carboximidamide.

Molecular Properties

Compound Name2-(cyclopentylmethylsulfanyl)-N'-hydroxyquinoline-3-carboximidamide
PubChem CID77034247
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC Name2-(cyclopentylmethylsulfanyl)-N'-hydroxyquinoline-3-carboximidamide
SMILESNC(=NO)c1cc2ccccc2nc1SCC1CCCC1
InChIInChI=1S/C16H19N3OS/c17-15(19-20)13-9-12-7-3-4-8-14(12)18-16(13)21-10-11-5-1-2-6-11/h3-4,7-9,11,20H,1-2,5-6,10H2,(H2,17,19)
InChIKeyHEVCZTPKVQBHKL-UHFFFAOYSA-N
XLogP3.61
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.61
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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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethylsulfanyl)-N'-hydroxyquinoline-3-carboximidamide?
The IUPAC name of 2-(cyclopentylmethylsulfanyl)-N'-hydroxyquinoline-3-carboximidamide (CID 77034247) is 2-(cyclopentylmethylsulfanyl)-N'-hydroxyquinoline-3-carboximidamide.
What is the SMILES notation for 2-(cyclopentylmethylsulfanyl)-N'-hydroxyquinoline-3-carboximidamide?
The canonical SMILES for 2-(cyclopentylmethylsulfanyl)-N'-hydroxyquinoline-3-carboximidamide is NC(=NO)c1cc2ccccc2nc1SCC1CCCC1.
What is the InChIKey of 2-(cyclopentylmethylsulfanyl)-N'-hydroxyquinoline-3-carboximidamide?
The InChIKey is HEVCZTPKVQBHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c17-15(19-20)13-9-12-7-3-4-8-14(12)18-16(13)21-10-11-5-1-2-6-11/h3-4,7-9,11,20H,1-2,5-6,10H2,(H2,17,19).
What are the key properties of 2-(cyclopentylmethylsulfanyl)-N'-hydroxyquinoline-3-carboximidamide?
2-(cyclopentylmethylsulfanyl)-N'-hydroxyquinoline-3-carboximidamide has a molecular weight of 301.41 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethylsulfanyl)-N'-hydroxyquinoline-3-carboximidamide is sourced from PubChem (CID 77034247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).