N-(3,4-dihydro-2H-quinoline-1-carbothioyl)propanamide

C13H16N2OS — CID 833392

IUPACN-(3,4-dihydro-2H-quinoline-1-carbothioyl)propanamide
SMILESCCC(=O)NC(=S)N1CCCc2ccccc21
InChIInChI=1S/C13H16N2OS/c1-2-12(16)14-13(17)15-9-5-7-10-6-3-4-8-11(10)15/h3-4,6,8H,2,5,7,9H2,1H3,(H,14,16,17)
InChIKeyJIWDKCWXODYTFV-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.25
Rot. Bonds1

About N-(3,4-dihydro-2H-quinoline-1-carbothioyl)propanamide

N-(3,4-dihydro-2H-quinoline-1-carbothioyl)propanamide (PubChem CID 833392) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-quinoline-1-carbothioyl)propanamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-quinoline-1-carbothioyl)propanamide
PubChem CID833392
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC NameN-(3,4-dihydro-2H-quinoline-1-carbothioyl)propanamide
SMILESCCC(=O)NC(=S)N1CCCc2ccccc21
InChIInChI=1S/C13H16N2OS/c1-2-12(16)14-13(17)15-9-5-7-10-6-3-4-8-11(10)15/h3-4,6,8H,2,5,7,9H2,1H3,(H,14,16,17)
InChIKeyJIWDKCWXODYTFV-UHFFFAOYSA-N
XLogP2.25
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-(3,4-dihydro-2H-quinoline-1-carbothioyl)propanamide?
The IUPAC name of N-(3,4-dihydro-2H-quinoline-1-carbothioyl)propanamide (CID 833392) is N-(3,4-dihydro-2H-quinoline-1-carbothioyl)propanamide.
What is the SMILES notation for N-(3,4-dihydro-2H-quinoline-1-carbothioyl)propanamide?
The canonical SMILES for N-(3,4-dihydro-2H-quinoline-1-carbothioyl)propanamide is CCC(=O)NC(=S)N1CCCc2ccccc21.
What is the InChIKey of N-(3,4-dihydro-2H-quinoline-1-carbothioyl)propanamide?
The InChIKey is JIWDKCWXODYTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-2-12(16)14-13(17)15-9-5-7-10-6-3-4-8-11(10)15/h3-4,6,8H,2,5,7,9H2,1H3,(H,14,16,17).
What are the key properties of N-(3,4-dihydro-2H-quinoline-1-carbothioyl)propanamide?
N-(3,4-dihydro-2H-quinoline-1-carbothioyl)propanamide has a molecular weight of 248.35 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-quinoline-1-carbothioyl)propanamide is sourced from PubChem (CID 833392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).