3-fluoro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide

C17H11FN6OS2 — CID 3947471

IUPAC3-fluoro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(-c2nn3cnnc3s2)cc1)c1cccc(F)c1
InChIInChI=1S/C17H11FN6OS2/c18-12-3-1-2-11(8-12)14(25)21-16(26)20-13-6-4-10(5-7-13)15-23-24-9-19-22-17(24)27-15/h1-9H,(H2,20,21,25,26)
InChIKeyTZZPGFKTXXLBGX-UHFFFAOYSA-N
MW398.45 g/mol
LogP3.12
Rot. Bonds3

About 3-fluoro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide

3-fluoro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide (PubChem CID 3947471) has the molecular formula C17H11FN6OS2 and a molecular weight of 398.45 g/mol. Its IUPAC name is 3-fluoro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
PubChem CID3947471
Molecular FormulaC17H11FN6OS2
Molecular Weight398.45 g/mol
Exact Mass398.04
IUPAC Name3-fluoro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(-c2nn3cnnc3s2)cc1)c1cccc(F)c1
InChIInChI=1S/C17H11FN6OS2/c18-12-3-1-2-11(8-12)14(25)21-16(26)20-13-6-4-10(5-7-13)15-23-24-9-19-22-17(24)27-15/h1-9H,(H2,20,21,25,26)
InChIKeyTZZPGFKTXXLBGX-UHFFFAOYSA-N
XLogP3.12
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-fluoro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-fluoro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide (CID 3947471) is 3-fluoro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-fluoro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(-c2nn3cnnc3s2)cc1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is TZZPGFKTXXLBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN6OS2/c18-12-3-1-2-11(8-12)14(25)21-16(26)20-13-6-4-10(5-7-13)15-23-24-9-19-22-17(24)27-15/h1-9H,(H2,20,21,25,26).
What are the key properties of 3-fluoro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide?
3-fluoro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 398.45 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3947471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).