[2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate

C21H25N3O2S — CID 9423355

IUPAC[2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate
SMILESCc1ccc(C)c(NC(=O)CS/C(=N/c2ccccc2)N2CCOCC2)c1
InChIInChI=1S/C21H25N3O2S/c1-16-8-9-17(2)19(14-16)23-20(25)15-27-21(24-10-12-26-13-11-24)22-18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3,(H,23,25)/b22-21+
InChIKeyFRBUPRXOQPLBLB-QURGRASLSA-N
MW383.52 g/mol
LogP4.00
Rot. Bonds4

About [2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate

[2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate (PubChem CID 9423355) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate
PubChem CID9423355
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name[2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate
SMILESCc1ccc(C)c(NC(=O)CS/C(=N/c2ccccc2)N2CCOCC2)c1
InChIInChI=1S/C21H25N3O2S/c1-16-8-9-17(2)19(14-16)23-20(25)15-27-21(24-10-12-26-13-11-24)22-18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3,(H,23,25)/b22-21+
InChIKeyFRBUPRXOQPLBLB-QURGRASLSA-N
XLogP4.00
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-oxo-2-(2,4,6-trimethylanilino)ethyl] N-phenylmorpholine-4-carboximidothioate
CID 9456659
[2-(5-chloro-2-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9423812
[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-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate
CID 9457796
2-(C-morpholin-4-yl-N-phenylcarbonimidoyl)sulfanylacetate
CID 9484360
[2-(naphthalen-1-ylamino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9458349
2-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 126397519
N-(2,5-dimethylphenyl)-2-[4-(morpholine-4-carbonyl)-2-oxoquinolin-1-yl]acetamide
CID 17251117
(2R)-2-(2,5-dimethylanilino)-1-morpholin-4-yl-2-phenylethanone
CID 51924051
[2-(4-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9423322

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate (CID 9423355) is [2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate is Cc1ccc(C)c(NC(=O)CS/C(=N/c2ccccc2)N2CCOCC2)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate?
The InChIKey is FRBUPRXOQPLBLB-QURGRASLSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-16-8-9-17(2)19(14-16)23-20(25)15-27-21(24-10-12-26-13-11-24)22-18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3,(H,23,25)/b22-21+.
What are the key properties of [2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate?
[2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate has a molecular weight of 383.52 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate is sourced from PubChem (CID 9423355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).