methyl N-cyano-N'-(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)carbamimidothioate

C12H11FN4OS — CID 169363678

IUPACmethyl N-cyano-N'-(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)carbamimidothioate
SMILESCS/C(=N\c1cc(F)c2c(c1)CCC(=O)N2)NC#N
InChIInChI=1S/C12H11FN4OS/c1-19-12(15-6-14)16-8-4-7-2-3-10(18)17-11(7)9(13)5-8/h4-5H,2-3H2,1H3,(H,15,16)(H,17,18)
InChIKeyYQKUFFOULUAFFF-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.13
Rot. Bonds1

About methyl N-cyano-N'-(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)carbamimidothioate

methyl N-cyano-N'-(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)carbamimidothioate (PubChem CID 169363678) has the molecular formula C12H11FN4OS and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl N-cyano-N'-(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)carbamimidothioate
PubChem CID169363678
Molecular FormulaC12H11FN4OS
Molecular Weight278.31 g/mol
Exact Mass278.06
IUPAC Namemethyl N-cyano-N'-(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)carbamimidothioate
SMILESCS/C(=N\c1cc(F)c2c(c1)CCC(=O)N2)NC#N
InChIInChI=1S/C12H11FN4OS/c1-19-12(15-6-14)16-8-4-7-2-3-10(18)17-11(7)9(13)5-8/h4-5H,2-3H2,1H3,(H,15,16)(H,17,18)
InChIKeyYQKUFFOULUAFFF-UHFFFAOYSA-N
XLogP2.13
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)carbamimidothioate (CID 169363678) is methyl N-cyano-N'-(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)carbamimidothioate is CS/C(=N\c1cc(F)c2c(c1)CCC(=O)N2)NC#N.
What is the InChIKey of methyl N-cyano-N'-(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)carbamimidothioate?
The InChIKey is YQKUFFOULUAFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4OS/c1-19-12(15-6-14)16-8-4-7-2-3-10(18)17-11(7)9(13)5-8/h4-5H,2-3H2,1H3,(H,15,16)(H,17,18).
What are the key properties of methyl N-cyano-N'-(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)carbamimidothioate?
methyl N-cyano-N'-(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)carbamimidothioate has a molecular weight of 278.31 g/mol, XLogP of 2.13, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)carbamimidothioate is sourced from PubChem (CID 169363678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).