[2-(2-chloro-4-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate

C22H26ClN3OS — CID 9422848

IUPAC[2-(2-chloro-4-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
SMILESCc1ccc(NC(=O)CS/C(=N\c2ccccc2)N2CCCCCC2)c(Cl)c1
InChIInChI=1S/C22H26ClN3OS/c1-17-11-12-20(19(23)15-17)25-21(27)16-28-22(24-18-9-5-4-6-10-18)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-
InChIKeyMUSMLTYSKIFPTG-GYHWCHFESA-N
MW415.99 g/mol
LogP5.88
Rot. Bonds4

About [2-(2-chloro-4-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate

[2-(2-chloro-4-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate (PubChem CID 9422848) has the molecular formula C22H26ClN3OS and a molecular weight of 415.99 g/mol. Its IUPAC name is [2-(2-chloro-4-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate.

Molecular Properties

Compound Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
PubChem CID9422848
Molecular FormulaC22H26ClN3OS
Molecular Weight415.99 g/mol
Exact Mass415.15
IUPAC Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
SMILESCc1ccc(NC(=O)CS/C(=N\c2ccccc2)N2CCCCCC2)c(Cl)c1
InChIInChI=1S/C22H26ClN3OS/c1-17-11-12-20(19(23)15-17)25-21(27)16-28-22(24-18-9-5-4-6-10-18)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-
InChIKeyMUSMLTYSKIFPTG-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-methoxy-5-methylanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9422698
[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-(3-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9422915
N-(2-chloro-4-methylphenyl)azocane-1-carboxamide
CID 17180409
2-oxopropyl N-phenylazepane-1-carboximidothioate
CID 9458490
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] N-phenylmorpholine-4-carboximidothioate
CID 9456659
[2-(2-chloro-4-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77060956
[2-(4-chlorophenyl)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate
CID 9457367
2-bromo-N-(2-chloro-4-methylphenyl)acetamide
CID 63678891
N-(2-chloro-4-methylphenyl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 8688693

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate?
The IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate (CID 9422848) is [2-(2-chloro-4-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate.
What is the SMILES notation for [2-(2-chloro-4-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate?
The canonical SMILES for [2-(2-chloro-4-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate is Cc1ccc(NC(=O)CS/C(=N\c2ccccc2)N2CCCCCC2)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate?
The InChIKey is MUSMLTYSKIFPTG-GYHWCHFESA-N. The full InChI is InChI=1S/C22H26ClN3OS/c1-17-11-12-20(19(23)15-17)25-21(27)16-28-22(24-18-9-5-4-6-10-18)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-(2-chloro-4-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate?
[2-(2-chloro-4-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-(2-chloro-4-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate is sourced from PubChem (CID 9422848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).