N-(2-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide

C17H18N2OS — CID 3446855

IUPACN-(2-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESCOc1ccccc1NC(=S)N1CCCc2ccccc21
InChIInChI=1S/C17H18N2OS/c1-20-16-11-5-3-9-14(16)18-17(21)19-12-6-8-13-7-2-4-10-15(13)19/h2-5,7,9-11H,6,8,12H2,1H3,(H,18,21)
InChIKeyZAHZALWJLXFNRZ-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.84
Rot. Bonds2

About N-(2-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide

N-(2-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide (PubChem CID 3446855) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
PubChem CID3446855
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC NameN-(2-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESCOc1ccccc1NC(=S)N1CCCc2ccccc21
InChIInChI=1S/C17H18N2OS/c1-20-16-11-5-3-9-14(16)18-17(21)19-12-6-8-13-7-2-4-10-15(13)19/h2-5,7,9-11H,6,8,12H2,1H3,(H,18,21)
InChIKeyZAHZALWJLXFNRZ-UHFFFAOYSA-N
XLogP3.84
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.84
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-(2-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
The IUPAC name of N-(2-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide (CID 3446855) is N-(2-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide.
What is the SMILES notation for N-(2-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
The canonical SMILES for N-(2-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide is COc1ccccc1NC(=S)N1CCCc2ccccc21.
What is the InChIKey of N-(2-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
The InChIKey is ZAHZALWJLXFNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-20-16-11-5-3-9-14(16)18-17(21)19-12-6-8-13-7-2-4-10-15(13)19/h2-5,7,9-11H,6,8,12H2,1H3,(H,18,21).
What are the key properties of N-(2-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
N-(2-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide has a molecular weight of 298.41 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide is sourced from PubChem (CID 3446855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).