[2-(5-chloro-2-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate

C22H26ClN3OS — CID 9423812

IUPAC[2-(5-chloro-2-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
SMILESCc1ccc(Cl)cc1NC(=O)CS/C(=N\c1ccccc1)N1CCCCCC1
InChIInChI=1S/C22H26ClN3OS/c1-17-11-12-18(23)15-20(17)25-21(27)16-28-22(24-19-9-5-4-6-10-19)26-13-7-2-3-8-14-26/h4-6,9-12,15H,2-3,7-8,13-14,16H2,1H3,(H,25,27)/b24-22-
InChIKeyUCTUAXSWABOGAG-GYHWCHFESA-N
MW415.99 g/mol
LogP5.88
Rot. Bonds4

About [2-(5-chloro-2-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate

[2-(5-chloro-2-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate (PubChem CID 9423812) has the molecular formula C22H26ClN3OS and a molecular weight of 415.99 g/mol. Its IUPAC name is [2-(5-chloro-2-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate.

Molecular Properties

Compound Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
PubChem CID9423812
Molecular FormulaC22H26ClN3OS
Molecular Weight415.99 g/mol
Exact Mass415.15
IUPAC Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
SMILESCc1ccc(Cl)cc1NC(=O)CS/C(=N\c1ccccc1)N1CCCCCC1
InChIInChI=1S/C22H26ClN3OS/c1-17-11-12-18(23)15-20(17)25-21(27)16-28-22(24-19-9-5-4-6-10-19)26-13-7-2-3-8-14-26/h4-6,9-12,15H,2-3,7-8,13-14,16H2,1H3,(H,25,27)/b24-22-
InChIKeyUCTUAXSWABOGAG-GYHWCHFESA-N
XLogP5.88
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.99
LogP ≤ 55.88
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-(2,5-dimethylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9423360
[2-(2-chloro-4-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9422848
[2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate
CID 9423355
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9422698
[2-(4-chlorophenyl)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate
CID 9457367
[2-(3-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9422915
2-oxopropyl N-phenylazepane-1-carboximidothioate
CID 9458490
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] N-phenylmorpholine-4-carboximidothioate
CID 9456659
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 137093696
N-(5-chloro-2-methylphenyl)-2-[4-(piperidine-1-carbonyl)anilino]acetamide
CID 54841442
N,N'-bis(5-chloro-2-methylphenyl)propanediamide
CID 1340673
N-(5-chloro-2-methylphenyl)-2-(2-hydroxyphenoxy)acetamide
CID 78770477

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate?
The IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate (CID 9423812) is [2-(5-chloro-2-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate.
What is the SMILES notation for [2-(5-chloro-2-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate?
The canonical SMILES for [2-(5-chloro-2-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate is Cc1ccc(Cl)cc1NC(=O)CS/C(=N\c1ccccc1)N1CCCCCC1.
What is the InChIKey of [2-(5-chloro-2-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate?
The InChIKey is UCTUAXSWABOGAG-GYHWCHFESA-N. The full InChI is InChI=1S/C22H26ClN3OS/c1-17-11-12-18(23)15-20(17)25-21(27)16-28-22(24-19-9-5-4-6-10-19)26-13-7-2-3-8-14-26/h4-6,9-12,15H,2-3,7-8,13-14,16H2,1H3,(H,25,27)/b24-22-.
What are the key properties of [2-(5-chloro-2-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate?
[2-(5-chloro-2-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate has a molecular weight of 415.99 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate is sourced from PubChem (CID 9423812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).