[2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate

C23H29N3OS — CID 9423360

IUPAC[2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
SMILESCc1ccc(C)c(NC(=O)CS/C(=N\c2ccccc2)N2CCCCCC2)c1
InChIInChI=1S/C23H29N3OS/c1-18-12-13-19(2)21(16-18)25-22(27)17-28-23(24-20-10-6-5-7-11-20)26-14-8-3-4-9-15-26/h5-7,10-13,16H,3-4,8-9,14-15,17H2,1-2H3,(H,25,27)/b24-23-
InChIKeyZLHUQRSAQHNYRG-VHXPQNKSSA-N
MW395.57 g/mol
LogP5.54
Rot. Bonds4

About [2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate

[2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate (PubChem CID 9423360) has the molecular formula C23H29N3OS and a molecular weight of 395.57 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
PubChem CID9423360
Molecular FormulaC23H29N3OS
Molecular Weight395.57 g/mol
Exact Mass395.20
IUPAC Name[2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
SMILESCc1ccc(C)c(NC(=O)CS/C(=N\c2ccccc2)N2CCCCCC2)c1
InChIInChI=1S/C23H29N3OS/c1-18-12-13-19(2)21(16-18)25-22(27)17-28-23(24-20-10-6-5-7-11-20)26-14-8-3-4-9-15-26/h5-7,10-13,16H,3-4,8-9,14-15,17H2,1-2H3,(H,25,27)/b24-23-
InChIKeyZLHUQRSAQHNYRG-VHXPQNKSSA-N
XLogP5.54
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.57
LogP ≤ 55.54
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-(5-chloro-2-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9423812
[2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate
CID 9423355
[2-(2-chloro-4-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9422848
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9422698
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] N-phenylmorpholine-4-carboximidothioate
CID 9456659
[2-(3-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9422915
2-oxopropyl N-phenylazepane-1-carboximidothioate
CID 9458490
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate
CID 42972853
N-(2,5-dimethylphenyl)-2-pyrrolidin-1-ylacetamide
CID 8901854
[2-(furan-2-ylmethylamino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9458136
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 4665305
3-(2,5-dimethylanilino)-1-piperidin-1-ylpropan-1-one
CID 109013832

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate (CID 9423360) is [2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate is Cc1ccc(C)c(NC(=O)CS/C(=N\c2ccccc2)N2CCCCCC2)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate?
The InChIKey is ZLHUQRSAQHNYRG-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H29N3OS/c1-18-12-13-19(2)21(16-18)25-22(27)17-28-23(24-20-10-6-5-7-11-20)26-14-8-3-4-9-15-26/h5-7,10-13,16H,3-4,8-9,14-15,17H2,1-2H3,(H,25,27)/b24-23-.
What are the key properties of [2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate?
[2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate has a molecular weight of 395.57 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate is sourced from PubChem (CID 9423360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).