[2-(ethylsulfonylamino)-3-(N-phenyl-C-piperidin-1-ylcarbonimidoyl)sulfanylpropyl] N-phenylpiperidine-1-carboximidothioate

C29H41N5O2S3 — CID 166451349

IUPAC[2-(ethylsulfonylamino)-3-(N-phenyl-C-piperidin-1-ylcarbonimidoyl)sulfanylpropyl] N-phenylpiperidine-1-carboximidothioate
SMILESCCS(=O)(=O)NC(CS/C(=N\c1ccccc1)N1CCCCC1)CS/C(=N/c1ccccc1)N1CCCCC1
InChIInChI=1S/C29H41N5O2S3/c1-2-39(35,36)32-27(23-37-28(33-19-11-5-12-20-33)30-25-15-7-3-8-16-25)24-38-29(34-21-13-6-14-22-34)31-26-17-9-4-10-18-26/h3-4,7-10,15-18,27,32H,2,5-6,11-14,19-24H2,1H3/b30-28-,31-29+
InChIKeyABNDELHFXWEUSC-OAZKENCHSA-N
MW587.88 g/mol
LogP6.11
Rot. Bonds9

About [2-(ethylsulfonylamino)-3-(N-phenyl-C-piperidin-1-ylcarbonimidoyl)sulfanylpropyl] N-phenylpiperidine-1-carboximidothioate

[2-(ethylsulfonylamino)-3-(N-phenyl-C-piperidin-1-ylcarbonimidoyl)sulfanylpropyl] N-phenylpiperidine-1-carboximidothioate (PubChem CID 166451349) has the molecular formula C29H41N5O2S3 and a molecular weight of 587.88 g/mol. Its IUPAC name is [2-(ethylsulfonylamino)-3-(N-phenyl-C-piperidin-1-ylcarbonimidoyl)sulfanylpropyl] N-phenylpiperidine-1-carboximidothioate.

Molecular Properties

Compound Name[2-(ethylsulfonylamino)-3-(N-phenyl-C-piperidin-1-ylcarbonimidoyl)sulfanylpropyl] N-phenylpiperidine-1-carboximidothioate
PubChem CID166451349
Molecular FormulaC29H41N5O2S3
Molecular Weight587.88 g/mol
Exact Mass587.24
IUPAC Name[2-(ethylsulfonylamino)-3-(N-phenyl-C-piperidin-1-ylcarbonimidoyl)sulfanylpropyl] N-phenylpiperidine-1-carboximidothioate
SMILESCCS(=O)(=O)NC(CS/C(=N\c1ccccc1)N1CCCCC1)CS/C(=N/c1ccccc1)N1CCCCC1
InChIInChI=1S/C29H41N5O2S3/c1-2-39(35,36)32-27(23-37-28(33-19-11-5-12-20-33)30-25-15-7-3-8-16-25)24-38-29(34-21-13-6-14-22-34)31-26-17-9-4-10-18-26/h3-4,7-10,15-18,27,32H,2,5-6,11-14,19-24H2,1H3/b30-28-,31-29+
InChIKeyABNDELHFXWEUSC-OAZKENCHSA-N
XLogP6.11
TPSA77.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.88
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
[2-(2-methoxyanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9457019
[2-(4-chlorophenyl)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate
CID 9457367
[2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9423360
[2-(4-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9423322
[2-(naphthalen-1-ylamino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9458349
tert-butylsulfanyl N-phenylpiperidine-1-carboximidothioate
CID 604330
[2-(2-chloro-4-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9422848
[2-(furan-2-ylmethylamino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9458136
[2-(3-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9422915
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9422698
[2-(4-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazine-1-carboximidothioate
CID 9423716

Frequently Asked Questions

What is the IUPAC name of [2-(ethylsulfonylamino)-3-(N-phenyl-C-piperidin-1-ylcarbonimidoyl)sulfanylpropyl] N-phenylpiperidine-1-carboximidothioate?
The IUPAC name of [2-(ethylsulfonylamino)-3-(N-phenyl-C-piperidin-1-ylcarbonimidoyl)sulfanylpropyl] N-phenylpiperidine-1-carboximidothioate (CID 166451349) is [2-(ethylsulfonylamino)-3-(N-phenyl-C-piperidin-1-ylcarbonimidoyl)sulfanylpropyl] N-phenylpiperidine-1-carboximidothioate.
What is the SMILES notation for [2-(ethylsulfonylamino)-3-(N-phenyl-C-piperidin-1-ylcarbonimidoyl)sulfanylpropyl] N-phenylpiperidine-1-carboximidothioate?
The canonical SMILES for [2-(ethylsulfonylamino)-3-(N-phenyl-C-piperidin-1-ylcarbonimidoyl)sulfanylpropyl] N-phenylpiperidine-1-carboximidothioate is CCS(=O)(=O)NC(CS/C(=N\c1ccccc1)N1CCCCC1)CS/C(=N/c1ccccc1)N1CCCCC1.
What is the InChIKey of [2-(ethylsulfonylamino)-3-(N-phenyl-C-piperidin-1-ylcarbonimidoyl)sulfanylpropyl] N-phenylpiperidine-1-carboximidothioate?
The InChIKey is ABNDELHFXWEUSC-OAZKENCHSA-N. The full InChI is InChI=1S/C29H41N5O2S3/c1-2-39(35,36)32-27(23-37-28(33-19-11-5-12-20-33)30-25-15-7-3-8-16-25)24-38-29(34-21-13-6-14-22-34)31-26-17-9-4-10-18-26/h3-4,7-10,15-18,27,32H,2,5-6,11-14,19-24H2,1H3/b30-28-,31-29+.
What are the key properties of [2-(ethylsulfonylamino)-3-(N-phenyl-C-piperidin-1-ylcarbonimidoyl)sulfanylpropyl] N-phenylpiperidine-1-carboximidothioate?
[2-(ethylsulfonylamino)-3-(N-phenyl-C-piperidin-1-ylcarbonimidoyl)sulfanylpropyl] N-phenylpiperidine-1-carboximidothioate has a molecular weight of 587.88 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylsulfonylamino)-3-(N-phenyl-C-piperidin-1-ylcarbonimidoyl)sulfanylpropyl] N-phenylpiperidine-1-carboximidothioate is sourced from PubChem (CID 166451349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).