6,7,8-trifluoroquinoline-2-carbothioamide

C10H5F3N2S — CID 82243867

IUPAC6,7,8-trifluoroquinoline-2-carbothioamide
SMILESNC(=S)c1ccc2cc(F)c(F)c(F)c2n1
InChIInChI=1S/C10H5F3N2S/c11-5-3-4-1-2-6(10(14)16)15-9(4)8(13)7(5)12/h1-3H,(H2,14,16)
InChIKeyMEZPOHACZRSKIM-UHFFFAOYSA-N
MW242.23 g/mol
LogP2.29
Rot. Bonds1

About 6,7,8-trifluoroquinoline-2-carbothioamide

6,7,8-trifluoroquinoline-2-carbothioamide (PubChem CID 82243867) has the molecular formula C10H5F3N2S and a molecular weight of 242.23 g/mol. Its IUPAC name is 6,7,8-trifluoroquinoline-2-carbothioamide.

Molecular Properties

Compound Name6,7,8-trifluoroquinoline-2-carbothioamide
PubChem CID82243867
Molecular FormulaC10H5F3N2S
Molecular Weight242.23 g/mol
Exact Mass242.01
IUPAC Name6,7,8-trifluoroquinoline-2-carbothioamide
SMILESNC(=S)c1ccc2cc(F)c(F)c(F)c2n1
InChIInChI=1S/C10H5F3N2S/c11-5-3-4-1-2-6(10(14)16)15-9(4)8(13)7(5)12/h1-3H,(H2,14,16)
InChIKeyMEZPOHACZRSKIM-UHFFFAOYSA-N
XLogP2.29
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7,8-trifluoroquinoline-2-carbothioamide?
The IUPAC name of 6,7,8-trifluoroquinoline-2-carbothioamide (CID 82243867) is 6,7,8-trifluoroquinoline-2-carbothioamide.
What is the SMILES notation for 6,7,8-trifluoroquinoline-2-carbothioamide?
The canonical SMILES for 6,7,8-trifluoroquinoline-2-carbothioamide is NC(=S)c1ccc2cc(F)c(F)c(F)c2n1.
What is the InChIKey of 6,7,8-trifluoroquinoline-2-carbothioamide?
The InChIKey is MEZPOHACZRSKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N2S/c11-5-3-4-1-2-6(10(14)16)15-9(4)8(13)7(5)12/h1-3H,(H2,14,16).
What are the key properties of 6,7,8-trifluoroquinoline-2-carbothioamide?
6,7,8-trifluoroquinoline-2-carbothioamide has a molecular weight of 242.23 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8-trifluoroquinoline-2-carbothioamide is sourced from PubChem (CID 82243867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).