[2-(4-chlorophenyl)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate

C19H19ClN2OS — CID 9457367

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate
SMILESO=C(CS/C(=N/c1ccccc1)N1CCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2OS/c20-16-10-8-15(9-11-16)18(23)14-24-19(22-12-4-5-13-22)21-17-6-2-1-3-7-17/h1-3,6-11H,4-5,12-14H2/b21-19+
InChIKeyZLIPNZCESYXFHW-XUTLUUPISA-N
MW358.89 g/mol
LogP5.04
Rot. Bonds4

About [2-(4-chlorophenyl)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate

[2-(4-chlorophenyl)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate (PubChem CID 9457367) has the molecular formula C19H19ClN2OS and a molecular weight of 358.89 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate
PubChem CID9457367
Molecular FormulaC19H19ClN2OS
Molecular Weight358.89 g/mol
Exact Mass358.09
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate
SMILESO=C(CS/C(=N/c1ccccc1)N1CCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2OS/c20-16-10-8-15(9-11-16)18(23)14-24-19(22-12-4-5-13-22)21-17-6-2-1-3-7-17/h1-3,6-11H,4-5,12-14H2/b21-19+
InChIKeyZLIPNZCESYXFHW-XUTLUUPISA-N
XLogP5.04
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.89
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-oxopropyl N-phenylazepane-1-carboximidothioate
CID 9458490
1-(4-chlorophenyl)-2-phenylimino-2-piperidin-1-ylethanone
CID 132544776
[2-(4-methoxyphenyl)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate
CID 9457326
[2-(5-chloro-2-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9423812
[2-(2-chloro-4-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9422848
[2-(4-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9423322
[2-(naphthalen-1-ylamino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9458349
[2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9423360
[2-(furan-2-ylmethylamino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9458136
[2-(3-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9422915
2-(C-morpholin-4-yl-N-phenylcarbonimidoyl)sulfanylacetate
CID 9484360
tert-butylsulfanyl N-phenylpiperidine-1-carboximidothioate
CID 604330

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate (CID 9457367) is [2-(4-chlorophenyl)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate is O=C(CS/C(=N/c1ccccc1)N1CCCC1)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate?
The InChIKey is ZLIPNZCESYXFHW-XUTLUUPISA-N. The full InChI is InChI=1S/C19H19ClN2OS/c20-16-10-8-15(9-11-16)18(23)14-24-19(22-12-4-5-13-22)21-17-6-2-1-3-7-17/h1-3,6-11H,4-5,12-14H2/b21-19+.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate?
[2-(4-chlorophenyl)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate has a molecular weight of 358.89 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate is sourced from PubChem (CID 9457367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).