quinolin-8-yl (1E)-N-anilino-2-oxopropanimidothioate

C18H15N3OS — CID 5395450

IUPACquinolin-8-yl (1E)-N-anilino-2-oxopropanimidothioate
SMILESCC(=O)/C(=N\Nc1ccccc1)Sc1cccc2cccnc12
InChIInChI=1S/C18H15N3OS/c1-13(22)18(21-20-15-9-3-2-4-10-15)23-16-11-5-7-14-8-6-12-19-17(14)16/h2-12,20H,1H3/b21-18+
InChIKeyWELSMVLUXXTQGR-DYTRJAOYSA-N
MW321.41 g/mol
LogP4.34
Rot. Bonds4

About quinolin-8-yl (1E)-N-anilino-2-oxopropanimidothioate

quinolin-8-yl (1E)-N-anilino-2-oxopropanimidothioate (PubChem CID 5395450) has the molecular formula C18H15N3OS and a molecular weight of 321.41 g/mol. Its IUPAC name is quinolin-8-yl (1E)-N-anilino-2-oxopropanimidothioate.

Molecular Properties

Compound Namequinolin-8-yl (1E)-N-anilino-2-oxopropanimidothioate
PubChem CID5395450
Molecular FormulaC18H15N3OS
Molecular Weight321.41 g/mol
Exact Mass321.09
IUPAC Namequinolin-8-yl (1E)-N-anilino-2-oxopropanimidothioate
SMILESCC(=O)/C(=N\Nc1ccccc1)Sc1cccc2cccnc12
InChIInChI=1S/C18H15N3OS/c1-13(22)18(21-20-15-9-3-2-4-10-15)23-16-11-5-7-14-8-6-12-19-17(14)16/h2-12,20H,1H3/b21-18+
InChIKeyWELSMVLUXXTQGR-DYTRJAOYSA-N
XLogP4.34
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 54.34
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
8-(Methylthio)quinoline
CID 698939
N-(2,4-dimethylphenyl)-2-(quinolin-8-ylsulfanyl)acetamide
CID 877413
N-(2-fluorophenyl)-2-quinolin-8-ylsulfanylacetamide
CID 600113
S-quinolin-8-yl diethylcarbamothioate
CID 651188
2-(Quinolin-8-ylsulfanyl)acetohydrazide
CID 783120
8-[(3-Methylphenyl)methylsulfanyl]quinoline
CID 1240113
quinolin-8-yl (1E)-N-(2,4-dichlorophenyl)-2-oxopropanehydrazonothioate
CID 5952109
(Z)-quinolin-8-yl N'-(4-bromophenyl)-2-oxopropanehydrazonothioate
CID 6323614
N-(3-pyridylmethyleneamino)-2-(8-quinolylthio)acetamide
CID 6882265
N-[(E)-1-cyclohexylethylideneamino]-4-(quinolin-8-ylsulfanylmethyl)benzamide
CID 9569154
Sodium (8-quinolinylthio)acetate
CID 23665756

Frequently Asked Questions

What is the IUPAC name of quinolin-8-yl (1E)-N-anilino-2-oxopropanimidothioate?
The IUPAC name of quinolin-8-yl (1E)-N-anilino-2-oxopropanimidothioate (CID 5395450) is quinolin-8-yl (1E)-N-anilino-2-oxopropanimidothioate.
What is the SMILES notation for quinolin-8-yl (1E)-N-anilino-2-oxopropanimidothioate?
The canonical SMILES for quinolin-8-yl (1E)-N-anilino-2-oxopropanimidothioate is CC(=O)/C(=N\Nc1ccccc1)Sc1cccc2cccnc12.
What is the InChIKey of quinolin-8-yl (1E)-N-anilino-2-oxopropanimidothioate?
The InChIKey is WELSMVLUXXTQGR-DYTRJAOYSA-N. The full InChI is InChI=1S/C18H15N3OS/c1-13(22)18(21-20-15-9-3-2-4-10-15)23-16-11-5-7-14-8-6-12-19-17(14)16/h2-12,20H,1H3/b21-18+.
What are the key properties of quinolin-8-yl (1E)-N-anilino-2-oxopropanimidothioate?
quinolin-8-yl (1E)-N-anilino-2-oxopropanimidothioate has a molecular weight of 321.41 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-yl (1E)-N-anilino-2-oxopropanimidothioate is sourced from PubChem (CID 5395450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).