quinolin-8-yl (1Z)-N-(4-bromoanilino)-2-oxopropanimidothioate

C18H14BrN3OS — CID 6323614

IUPACquinolin-8-yl (1Z)-N-(4-bromoanilino)-2-oxopropanimidothioate
SMILESCC(=O)/C(=N/Nc1ccc(Br)cc1)Sc1cccc2cccnc12
InChIInChI=1S/C18H14BrN3OS/c1-12(23)18(22-21-15-9-7-14(19)8-10-15)24-16-6-2-4-13-5-3-11-20-17(13)16/h2-11,21H,1H3/b22-18-
InChIKeyCEYLDTRPOARDMD-PYCFMQQDSA-N
MW400.30 g/mol
LogP5.10
Rot. Bonds4

About quinolin-8-yl (1Z)-N-(4-bromoanilino)-2-oxopropanimidothioate

quinolin-8-yl (1Z)-N-(4-bromoanilino)-2-oxopropanimidothioate (PubChem CID 6323614) has the molecular formula C18H14BrN3OS and a molecular weight of 400.30 g/mol. Its IUPAC name is quinolin-8-yl (1Z)-N-(4-bromoanilino)-2-oxopropanimidothioate.

Molecular Properties

Compound Namequinolin-8-yl (1Z)-N-(4-bromoanilino)-2-oxopropanimidothioate
PubChem CID6323614
Molecular FormulaC18H14BrN3OS
Molecular Weight400.30 g/mol
Exact Mass399.00
IUPAC Namequinolin-8-yl (1Z)-N-(4-bromoanilino)-2-oxopropanimidothioate
SMILESCC(=O)/C(=N/Nc1ccc(Br)cc1)Sc1cccc2cccnc12
InChIInChI=1S/C18H14BrN3OS/c1-12(23)18(22-21-15-9-7-14(19)8-10-15)24-16-6-2-4-13-5-3-11-20-17(13)16/h2-11,21H,1H3/b22-18-
InChIKeyCEYLDTRPOARDMD-PYCFMQQDSA-N
XLogP5.10
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.30
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-fluorophenyl)methylideneamino]-2-quinolin-8-ylsulfanylacetamide
CID 6880766
quinolin-8-yl (1E)-2-oxo-N-phenylpropanehydrazonothioate
CID 5395450
quinolin-8-yl (1E)-N-(2,4-dichlorophenyl)-2-oxopropanehydrazonothioate
CID 5952109
N-(3-pyridylmethyleneamino)-2-(8-quinolylthio)acetamide
CID 6882265
N-((1E)-2-(4-pyridyl)-1-azavinyl)-2-(8-quinolylthio)acetamide
CID 6899724
quinolin-8-yl (1E)-N-(2-chlorophenyl)-2-oxopropanehydrazonothioate
CID 5970372
quinolin-8-yl (1E)-N-(3-chlorophenyl)-2-oxopropanehydrazonothioate
CID 5974425
9-bromo-12H-quinolino[3,4-b][1,4]benzothiazine
CID 76324188
8-[(4-Bromobenzyl)sulfanyl]quinoline
CID 747170
Cambridge id 6771306
CID 1317237
N-[(4-fluorophenyl)methylideneamino]-2-quinolin-8-ylsulfanylacetamide
CID 595321
CID 775616
CID 775616

Frequently Asked Questions

What is the IUPAC name of quinolin-8-yl (1Z)-N-(4-bromoanilino)-2-oxopropanimidothioate?
The IUPAC name of quinolin-8-yl (1Z)-N-(4-bromoanilino)-2-oxopropanimidothioate (CID 6323614) is quinolin-8-yl (1Z)-N-(4-bromoanilino)-2-oxopropanimidothioate.
What is the SMILES notation for quinolin-8-yl (1Z)-N-(4-bromoanilino)-2-oxopropanimidothioate?
The canonical SMILES for quinolin-8-yl (1Z)-N-(4-bromoanilino)-2-oxopropanimidothioate is CC(=O)/C(=N/Nc1ccc(Br)cc1)Sc1cccc2cccnc12.
What is the InChIKey of quinolin-8-yl (1Z)-N-(4-bromoanilino)-2-oxopropanimidothioate?
The InChIKey is CEYLDTRPOARDMD-PYCFMQQDSA-N. The full InChI is InChI=1S/C18H14BrN3OS/c1-12(23)18(22-21-15-9-7-14(19)8-10-15)24-16-6-2-4-13-5-3-11-20-17(13)16/h2-11,21H,1H3/b22-18-.
What are the key properties of quinolin-8-yl (1Z)-N-(4-bromoanilino)-2-oxopropanimidothioate?
quinolin-8-yl (1Z)-N-(4-bromoanilino)-2-oxopropanimidothioate has a molecular weight of 400.30 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-yl (1Z)-N-(4-bromoanilino)-2-oxopropanimidothioate is sourced from PubChem (CID 6323614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).