[2-(2-ethylanilino)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate

C24H31N3OS — CID 9423664

IUPAC[2-(2-ethylanilino)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate
SMILESCCc1ccccc1NC(=O)CS/C(=N\c1ccccc1)N(C)C1CCCCC1
InChIInChI=1S/C24H31N3OS/c1-3-19-12-10-11-17-22(19)26-23(28)18-29-24(25-20-13-6-4-7-14-20)27(2)21-15-8-5-9-16-21/h4,6-7,10-14,17,21H,3,5,8-9,15-16,18H2,1-2H3,(H,26,28)/b25-24-
InChIKeyFEZKYVKCVNXCAE-IZHYLOQSSA-N
MW409.60 g/mol
LogP5.87
Rot. Bonds6

About [2-(2-ethylanilino)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate

[2-(2-ethylanilino)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate (PubChem CID 9423664) has the molecular formula C24H31N3OS and a molecular weight of 409.60 g/mol. Its IUPAC name is [2-(2-ethylanilino)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate.

Molecular Properties

Compound Name[2-(2-ethylanilino)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate
PubChem CID9423664
Molecular FormulaC24H31N3OS
Molecular Weight409.60 g/mol
Exact Mass409.22
IUPAC Name[2-(2-ethylanilino)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate
SMILESCCc1ccccc1NC(=O)CS/C(=N\c1ccccc1)N(C)C1CCCCC1
InChIInChI=1S/C24H31N3OS/c1-3-19-12-10-11-17-22(19)26-23(28)18-29-24(25-20-13-6-4-7-14-20)27(2)21-15-8-5-9-16-21/h4,6-7,10-14,17,21H,3,5,8-9,15-16,18H2,1-2H3,(H,26,28)/b25-24-
InChIKeyFEZKYVKCVNXCAE-IZHYLOQSSA-N
XLogP5.87
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.60
LogP ≤ 55.87
H-Bond Donors ≤ 51
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-(3-methylanilino)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate
CID 9456986
(2S)-N-cyclohexyl-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N-methylpropanamide
CID 30622887
N-cyclohexyl-2-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]acetamide
CID 17485054
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-phenylsulfanylpropanamide
CID 55527708
1-cycloheptyl-3-[2-(methoxymethyl)phenyl]-1-methylurea
CID 47034829
2-cyclopentyl-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylacetamide
CID 51146982
2-[4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide
CID 8773169
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(2-methoxyphenyl)acetamide
CID 51307622
N-(2-ethylphenyl)-2-[methyl-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl]amino]acetamide
CID 86908418
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-4-ethylbenzamide
CID 18158678
N,N'-bis(2-ethylphenyl)propanediamide
CID 3881876
N-(2-ethylphenyl)cyclopentanecarboxamide
CID 897142

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethylanilino)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate?
The IUPAC name of [2-(2-ethylanilino)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate (CID 9423664) is [2-(2-ethylanilino)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate.
What is the SMILES notation for [2-(2-ethylanilino)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate?
The canonical SMILES for [2-(2-ethylanilino)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate is CCc1ccccc1NC(=O)CS/C(=N\c1ccccc1)N(C)C1CCCCC1.
What is the InChIKey of [2-(2-ethylanilino)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate?
The InChIKey is FEZKYVKCVNXCAE-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H31N3OS/c1-3-19-12-10-11-17-22(19)26-23(28)18-29-24(25-20-13-6-4-7-14-20)27(2)21-15-8-5-9-16-21/h4,6-7,10-14,17,21H,3,5,8-9,15-16,18H2,1-2H3,(H,26,28)/b25-24-.
What are the key properties of [2-(2-ethylanilino)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate?
[2-(2-ethylanilino)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate has a molecular weight of 409.60 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethylanilino)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate is sourced from PubChem (CID 9423664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).