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

C18H20N2S — CID 3002851

IUPACN-(2-phenylethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESS=C(NCCc1ccccc1)N1CCCc2ccccc21
InChIInChI=1S/C18H20N2S/c21-18(19-13-12-15-7-2-1-3-8-15)20-14-6-10-16-9-4-5-11-17(16)20/h1-5,7-9,11H,6,10,12-14H2,(H,19,21)
InChIKeyIVOJKOHOUUPLFC-UHFFFAOYSA-N
MW296.44 g/mol
LogP3.56
Rot. Bonds3

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

N-(2-phenylethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide (PubChem CID 3002851) has the molecular formula C18H20N2S and a molecular weight of 296.44 g/mol. Its IUPAC name is N-(2-phenylethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
PubChem CID3002851
Molecular FormulaC18H20N2S
Molecular Weight296.44 g/mol
Exact Mass296.13
IUPAC NameN-(2-phenylethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESS=C(NCCc1ccccc1)N1CCCc2ccccc21
InChIInChI=1S/C18H20N2S/c21-18(19-13-12-15-7-2-1-3-8-15)20-14-6-10-16-9-4-5-11-17(16)20/h1-5,7-9,11H,6,10,12-14H2,(H,19,21)
InChIKeyIVOJKOHOUUPLFC-UHFFFAOYSA-N
XLogP3.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-phenylethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
The IUPAC name of N-(2-phenylethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide (CID 3002851) is N-(2-phenylethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide.
What is the SMILES notation for N-(2-phenylethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
The canonical SMILES for N-(2-phenylethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide is S=C(NCCc1ccccc1)N1CCCc2ccccc21.
What is the InChIKey of N-(2-phenylethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
The InChIKey is IVOJKOHOUUPLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S/c21-18(19-13-12-15-7-2-1-3-8-15)20-14-6-10-16-9-4-5-11-17(16)20/h1-5,7-9,11H,6,10,12-14H2,(H,19,21).
What are the key properties of N-(2-phenylethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
N-(2-phenylethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide has a molecular weight of 296.44 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide is sourced from PubChem (CID 3002851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).