[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate

C19H19N5O2S2 — CID 9457796

IUPAC[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate
SMILESO=C(CS/C(=N/c1ccccc1)N1CCOCC1)Nc1cccc2nsnc12
InChIInChI=1S/C19H19N5O2S2/c25-17(21-15-7-4-8-16-18(15)23-28-22-16)13-27-19(24-9-11-26-12-10-24)20-14-5-2-1-3-6-14/h1-8H,9-13H2,(H,21,25)/b20-19+
InChIKeyCNNIYOICSMJLFB-FMQUCBEESA-N
MW413.53 g/mol
LogP3.38
Rot. Bonds4

About [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate (PubChem CID 9457796) has the molecular formula C19H19N5O2S2 and a molecular weight of 413.53 g/mol. Its IUPAC name is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate.

Molecular Properties

Compound Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate
PubChem CID9457796
Molecular FormulaC19H19N5O2S2
Molecular Weight413.53 g/mol
Exact Mass413.10
IUPAC Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate
SMILESO=C(CS/C(=N/c1ccccc1)N1CCOCC1)Nc1cccc2nsnc12
InChIInChI=1S/C19H19N5O2S2/c25-17(21-15-7-4-8-16-18(15)23-28-22-16)13-27-19(24-9-11-26-12-10-24)20-14-5-2-1-3-6-14/h1-8H,9-13H2,(H,21,25)/b20-19+
InChIKeyCNNIYOICSMJLFB-FMQUCBEESA-N
XLogP3.38
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-phenylmorpholine-4-carboximidothioate
CID 9423355
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] N-phenylmorpholine-4-carboximidothioate
CID 9456659
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 30688622
[2-(naphthalen-1-ylamino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9458349
2-(C-morpholin-4-yl-N-phenylcarbonimidoyl)sulfanylacetate
CID 9484360
[2-(2-methoxyanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9457019
N-(2,1,3-benzothiadiazol-4-yl)-2-(2-fluorophenyl)sulfanylacetamide
CID 7484468
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
CID 4855987
2-amino-N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 110470032
[2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9423360
N-(2,1,3-benzothiadiazol-4-yl)-2-(3-hydroxyazetidin-1-yl)acetamide
CID 63282246
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 16521663

Frequently Asked Questions

What is the IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate?
The IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate (CID 9457796) is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate.
What is the SMILES notation for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate?
The canonical SMILES for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate is O=C(CS/C(=N/c1ccccc1)N1CCOCC1)Nc1cccc2nsnc12.
What is the InChIKey of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate?
The InChIKey is CNNIYOICSMJLFB-FMQUCBEESA-N. The full InChI is InChI=1S/C19H19N5O2S2/c25-17(21-15-7-4-8-16-18(15)23-28-22-16)13-27-19(24-9-11-26-12-10-24)20-14-5-2-1-3-6-14/h1-8H,9-13H2,(H,21,25)/b20-19+.
What are the key properties of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate?
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate has a molecular weight of 413.53 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate is sourced from PubChem (CID 9457796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).