2-(2-iodoanilino)quinoline-4-carbothioamide

C16H12IN3S — CID 63885519

IUPAC2-(2-iodoanilino)quinoline-4-carbothioamide
SMILESNC(=S)c1cc(Nc2ccccc2I)nc2ccccc12
InChIInChI=1S/C16H12IN3S/c17-12-6-2-4-8-14(12)20-15-9-11(16(18)21)10-5-1-3-7-13(10)19-15/h1-9H,(H2,18,21)(H,19,20)
InChIKeyPGLYKUOWRYDRIM-UHFFFAOYSA-N
MW405.26 g/mol
LogP4.22
Rot. Bonds3

About 2-(2-iodoanilino)quinoline-4-carbothioamide

2-(2-iodoanilino)quinoline-4-carbothioamide (PubChem CID 63885519) has the molecular formula C16H12IN3S and a molecular weight of 405.26 g/mol. Its IUPAC name is 2-(2-iodoanilino)quinoline-4-carbothioamide.

Molecular Properties

Compound Name2-(2-iodoanilino)quinoline-4-carbothioamide
PubChem CID63885519
Molecular FormulaC16H12IN3S
Molecular Weight405.26 g/mol
Exact Mass404.98
IUPAC Name2-(2-iodoanilino)quinoline-4-carbothioamide
SMILESNC(=S)c1cc(Nc2ccccc2I)nc2ccccc12
InChIInChI=1S/C16H12IN3S/c17-12-6-2-4-8-14(12)20-15-9-11(16(18)21)10-5-1-3-7-13(10)19-15/h1-9H,(H2,18,21)(H,19,20)
InChIKeyPGLYKUOWRYDRIM-UHFFFAOYSA-N
XLogP4.22
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.26
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-iodoanilino)quinoline-4-carbothioamide?
The IUPAC name of 2-(2-iodoanilino)quinoline-4-carbothioamide (CID 63885519) is 2-(2-iodoanilino)quinoline-4-carbothioamide.
What is the SMILES notation for 2-(2-iodoanilino)quinoline-4-carbothioamide?
The canonical SMILES for 2-(2-iodoanilino)quinoline-4-carbothioamide is NC(=S)c1cc(Nc2ccccc2I)nc2ccccc12.
What is the InChIKey of 2-(2-iodoanilino)quinoline-4-carbothioamide?
The InChIKey is PGLYKUOWRYDRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12IN3S/c17-12-6-2-4-8-14(12)20-15-9-11(16(18)21)10-5-1-3-7-13(10)19-15/h1-9H,(H2,18,21)(H,19,20).
What are the key properties of 2-(2-iodoanilino)quinoline-4-carbothioamide?
2-(2-iodoanilino)quinoline-4-carbothioamide has a molecular weight of 405.26 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodoanilino)quinoline-4-carbothioamide is sourced from PubChem (CID 63885519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).