4-(azocan-1-yl)quinoline-3-carbothioamide

C17H21N3S — CID 43669619

IUPAC4-(azocan-1-yl)quinoline-3-carbothioamide
SMILESNC(=S)c1cnc2ccccc2c1N1CCCCCCC1
InChIInChI=1S/C17H21N3S/c18-17(21)14-12-19-15-9-5-4-8-13(15)16(14)20-10-6-2-1-3-7-11-20/h4-5,8-9,12H,1-3,6-7,10-11H2,(H2,18,21)
InChIKeyDOYIILSTORDIAS-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.64
Rot. Bonds2

About 4-(azocan-1-yl)quinoline-3-carbothioamide

4-(azocan-1-yl)quinoline-3-carbothioamide (PubChem CID 43669619) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 4-(azocan-1-yl)quinoline-3-carbothioamide.

Molecular Properties

Compound Name4-(azocan-1-yl)quinoline-3-carbothioamide
PubChem CID43669619
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name4-(azocan-1-yl)quinoline-3-carbothioamide
SMILESNC(=S)c1cnc2ccccc2c1N1CCCCCCC1
InChIInChI=1S/C17H21N3S/c18-17(21)14-12-19-15-9-5-4-8-13(15)16(14)20-10-6-2-1-3-7-11-20/h4-5,8-9,12H,1-3,6-7,10-11H2,(H2,18,21)
InChIKeyDOYIILSTORDIAS-UHFFFAOYSA-N
XLogP3.64
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(azocan-1-yl)quinoline-3-carbothioamide?
The IUPAC name of 4-(azocan-1-yl)quinoline-3-carbothioamide (CID 43669619) is 4-(azocan-1-yl)quinoline-3-carbothioamide.
What is the SMILES notation for 4-(azocan-1-yl)quinoline-3-carbothioamide?
The canonical SMILES for 4-(azocan-1-yl)quinoline-3-carbothioamide is NC(=S)c1cnc2ccccc2c1N1CCCCCCC1.
What is the InChIKey of 4-(azocan-1-yl)quinoline-3-carbothioamide?
The InChIKey is DOYIILSTORDIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c18-17(21)14-12-19-15-9-5-4-8-13(15)16(14)20-10-6-2-1-3-7-11-20/h4-5,8-9,12H,1-3,6-7,10-11H2,(H2,18,21).
What are the key properties of 4-(azocan-1-yl)quinoline-3-carbothioamide?
4-(azocan-1-yl)quinoline-3-carbothioamide has a molecular weight of 299.44 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azocan-1-yl)quinoline-3-carbothioamide is sourced from PubChem (CID 43669619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).