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

C16H19N3S — CID 43669568

IUPAC4-(azepan-1-yl)quinoline-3-carbothioamide
SMILESNC(=S)c1cnc2ccccc2c1N1CCCCCC1
InChIInChI=1S/C16H19N3S/c17-16(20)13-11-18-14-8-4-3-7-12(14)15(13)19-9-5-1-2-6-10-19/h3-4,7-8,11H,1-2,5-6,9-10H2,(H2,17,20)
InChIKeyINSQPXCQWXCMPI-UHFFFAOYSA-N
MW285.42 g/mol
LogP3.25
Rot. Bonds2

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

4-(azepan-1-yl)quinoline-3-carbothioamide (PubChem CID 43669568) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is 4-(azepan-1-yl)quinoline-3-carbothioamide.

Molecular Properties

Compound Name4-(azepan-1-yl)quinoline-3-carbothioamide
PubChem CID43669568
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC Name4-(azepan-1-yl)quinoline-3-carbothioamide
SMILESNC(=S)c1cnc2ccccc2c1N1CCCCCC1
InChIInChI=1S/C16H19N3S/c17-16(20)13-11-18-14-8-4-3-7-12(14)15(13)19-9-5-1-2-6-10-19/h3-4,7-8,11H,1-2,5-6,9-10H2,(H2,17,20)
InChIKeyINSQPXCQWXCMPI-UHFFFAOYSA-N
XLogP3.25
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 53.25
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-(azepan-1-yl)quinoline-3-carbothioamide?
The IUPAC name of 4-(azepan-1-yl)quinoline-3-carbothioamide (CID 43669568) is 4-(azepan-1-yl)quinoline-3-carbothioamide.
What is the SMILES notation for 4-(azepan-1-yl)quinoline-3-carbothioamide?
The canonical SMILES for 4-(azepan-1-yl)quinoline-3-carbothioamide is NC(=S)c1cnc2ccccc2c1N1CCCCCC1.
What is the InChIKey of 4-(azepan-1-yl)quinoline-3-carbothioamide?
The InChIKey is INSQPXCQWXCMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S/c17-16(20)13-11-18-14-8-4-3-7-12(14)15(13)19-9-5-1-2-6-10-19/h3-4,7-8,11H,1-2,5-6,9-10H2,(H2,17,20).
What are the key properties of 4-(azepan-1-yl)quinoline-3-carbothioamide?
4-(azepan-1-yl)quinoline-3-carbothioamide has a molecular weight of 285.42 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)quinoline-3-carbothioamide is sourced from PubChem (CID 43669568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).