[2-(3-methylanilino)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate

C23H29N3OS — CID 9456986

IUPAC[2-(3-methylanilino)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate
SMILESCc1cccc(NC(=O)CS/C(=N\c2ccccc2)N(C)C2CCCCC2)c1
InChIInChI=1S/C23H29N3OS/c1-18-10-9-13-20(16-18)24-22(27)17-28-23(25-19-11-5-3-6-12-19)26(2)21-14-7-4-8-15-21/h3,5-6,9-13,16,21H,4,7-8,14-15,17H2,1-2H3,(H,24,27)/b25-23-
InChIKeyAIMDFLZJMVQFND-BZZOAKBMSA-N
MW395.57 g/mol
LogP5.62
Rot. Bonds5

About [2-(3-methylanilino)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate

[2-(3-methylanilino)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate (PubChem CID 9456986) has the molecular formula C23H29N3OS and a molecular weight of 395.57 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate
PubChem CID9456986
Molecular FormulaC23H29N3OS
Molecular Weight395.57 g/mol
Exact Mass395.20
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate
SMILESCc1cccc(NC(=O)CS/C(=N\c2ccccc2)N(C)C2CCCCC2)c1
InChIInChI=1S/C23H29N3OS/c1-18-10-9-13-20(16-18)24-22(27)17-28-23(25-19-11-5-3-6-12-19)26(2)21-14-7-4-8-15-21/h3,5-6,9-13,16,21H,4,7-8,14-15,17H2,1-2H3,(H,24,27)/b25-23-
InChIKeyAIMDFLZJMVQFND-BZZOAKBMSA-N
XLogP5.62
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.57
LogP ≤ 55.62
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-(2-ethylanilino)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate
CID 9423664
[2-(3-methylanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739296
N-cyclohexyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 4183323
3-[acetyl(cycloheptyl)amino]-N-(3-methylphenyl)propanamide
CID 113122702
[2-(3-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9422915
N-(3-methylphenyl)-2-phenylsulfanylacetamide
CID 532042
2-[cycloheptyl(methyl)amino]-N-phenylacetamide
CID 16577724
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-naphthalen-2-ylacetamide
CID 8762225
2-[cyclohexyl(methyl)amino]-N-(3-fluorophenyl)acetamide
CID 4818308
N-(4-cyclopentylsulfanylphenyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 46423104
2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-(3-methylphenyl)acetamide
CID 1232002
2-(2-cyclopentylethylamino)-N-(3-methylphenyl)acetamide
CID 54932599

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate (CID 9456986) is [2-(3-methylanilino)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate is Cc1cccc(NC(=O)CS/C(=N\c2ccccc2)N(C)C2CCCCC2)c1.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate?
The InChIKey is AIMDFLZJMVQFND-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H29N3OS/c1-18-10-9-13-20(16-18)24-22(27)17-28-23(25-19-11-5-3-6-12-19)26(2)21-14-7-4-8-15-21/h3,5-6,9-13,16,21H,4,7-8,14-15,17H2,1-2H3,(H,24,27)/b25-23-.
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate?
[2-(3-methylanilino)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate has a molecular weight of 395.57 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylanilino)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate is sourced from PubChem (CID 9456986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).