2-fluoro-6-(quinolin-3-ylamino)benzenecarbothioamide

C16H12FN3S — CID 79515422

IUPAC2-fluoro-6-(quinolin-3-ylamino)benzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1Nc1cnc2ccccc2c1
InChIInChI=1S/C16H12FN3S/c17-12-5-3-7-14(15(12)16(18)21)20-11-8-10-4-1-2-6-13(10)19-9-11/h1-9,20H,(H2,18,21)
InChIKeyREUTXDHBLCEOJY-UHFFFAOYSA-N
MW297.36 g/mol
LogP3.75
Rot. Bonds3

About 2-fluoro-6-(quinolin-3-ylamino)benzenecarbothioamide

2-fluoro-6-(quinolin-3-ylamino)benzenecarbothioamide (PubChem CID 79515422) has the molecular formula C16H12FN3S and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-fluoro-6-(quinolin-3-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-(quinolin-3-ylamino)benzenecarbothioamide
PubChem CID79515422
Molecular FormulaC16H12FN3S
Molecular Weight297.36 g/mol
Exact Mass297.07
IUPAC Name2-fluoro-6-(quinolin-3-ylamino)benzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1Nc1cnc2ccccc2c1
InChIInChI=1S/C16H12FN3S/c17-12-5-3-7-14(15(12)16(18)21)20-11-8-10-4-1-2-6-13(10)19-9-11/h1-9,20H,(H2,18,21)
InChIKeyREUTXDHBLCEOJY-UHFFFAOYSA-N
XLogP3.75
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(quinolin-3-ylamino)benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-(quinolin-3-ylamino)benzenecarbothioamide (CID 79515422) is 2-fluoro-6-(quinolin-3-ylamino)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-(quinolin-3-ylamino)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-(quinolin-3-ylamino)benzenecarbothioamide is NC(=S)c1c(F)cccc1Nc1cnc2ccccc2c1.
What is the InChIKey of 2-fluoro-6-(quinolin-3-ylamino)benzenecarbothioamide?
The InChIKey is REUTXDHBLCEOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3S/c17-12-5-3-7-14(15(12)16(18)21)20-11-8-10-4-1-2-6-13(10)19-9-11/h1-9,20H,(H2,18,21).
What are the key properties of 2-fluoro-6-(quinolin-3-ylamino)benzenecarbothioamide?
2-fluoro-6-(quinolin-3-ylamino)benzenecarbothioamide has a molecular weight of 297.36 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(quinolin-3-ylamino)benzenecarbothioamide is sourced from PubChem (CID 79515422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).