(E)-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-phenylprop-2-enamide

C19H18N2OS — CID 905163

IUPAC(E)-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)N1CCCc2ccccc21
InChIInChI=1S/C19H18N2OS/c22-18(13-12-15-7-2-1-3-8-15)20-19(23)21-14-6-10-16-9-4-5-11-17(16)21/h1-5,7-9,11-13H,6,10,14H2,(H,20,22,23)/b13-12+
InChIKeyZXGWVIIYMICBQC-OUKQBFOZSA-N
MW322.43 g/mol
LogP3.55
Rot. Bonds2

About (E)-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-phenylprop-2-enamide

(E)-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-phenylprop-2-enamide (PubChem CID 905163) has the molecular formula C19H18N2OS and a molecular weight of 322.43 g/mol. Its IUPAC name is (E)-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-phenylprop-2-enamide
PubChem CID905163
Molecular FormulaC19H18N2OS
Molecular Weight322.43 g/mol
Exact Mass322.11
IUPAC Name(E)-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)N1CCCc2ccccc21
InChIInChI=1S/C19H18N2OS/c22-18(13-12-15-7-2-1-3-8-15)20-19(23)21-14-6-10-16-9-4-5-11-17(16)21/h1-5,7-9,11-13H,6,10,14H2,(H,20,22,23)/b13-12+
InChIKeyZXGWVIIYMICBQC-OUKQBFOZSA-N
XLogP3.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 3481190
3-(2-chlorophenyl)-N-(2,3-dihydroindole-1-carbothioyl)prop-2-enamide
CID 926897
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide
CID 71843340
3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanethioamide
CID 43120466
N-(4-methylpiperazine-1-carbothioyl)-3-phenylprop-2-enamide
CID 4778588
N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-2-(2-methylphenyl)acetamide
CID 26163816
N-[1-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3-phenylprop-2-enamide
CID 91552807
(E)-1-(2,3-dihydroindol-1-yl)-3-phenylprop-2-en-1-one
CID 708145
N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide
CID 73382048
N-ethyl-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 4778898
tert-butyl N-[2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)ethyl]carbamate
CID 84551509
N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide
CID 4955256

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-phenylprop-2-enamide (CID 905163) is (E)-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NC(=S)N1CCCc2ccccc21.
What is the InChIKey of (E)-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-phenylprop-2-enamide?
The InChIKey is ZXGWVIIYMICBQC-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H18N2OS/c22-18(13-12-15-7-2-1-3-8-15)20-19(23)21-14-6-10-16-9-4-5-11-17(16)21/h1-5,7-9,11-13H,6,10,14H2,(H,20,22,23)/b13-12+.
What are the key properties of (E)-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-phenylprop-2-enamide?
(E)-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-phenylprop-2-enamide has a molecular weight of 322.43 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-phenylprop-2-enamide is sourced from PubChem (CID 905163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).