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

C17H11FN6OS2 — CID 3886413

IUPAC2-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)c1ccccc1F
InChIInChI=1S/C17H11FN6OS2/c18-13-4-2-1-3-12(13)14(25)21-16(26)20-11-7-5-10(6-8-11)15-23-24-9-19-22-17(24)27-15/h1-9H,(H2,20,21,25,26)
InChIKeyVHYNKWBTTRPFEF-UHFFFAOYSA-N
MW398.45 g/mol
LogP3.12
Rot. Bonds3

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

2-fluoro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide (PubChem CID 3886413) has the molecular formula C17H11FN6OS2 and a molecular weight of 398.45 g/mol. Its IUPAC name is 2-fluoro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
PubChem CID3886413
Molecular FormulaC17H11FN6OS2
Molecular Weight398.45 g/mol
Exact Mass398.04
IUPAC Name2-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)c1ccccc1F
InChIInChI=1S/C17H11FN6OS2/c18-13-4-2-1-3-12(13)14(25)21-16(26)20-11-7-5-10(6-8-11)15-23-24-9-19-22-17(24)27-15/h1-9H,(H2,20,21,25,26)
InChIKeyVHYNKWBTTRPFEF-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 2-fluoro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-fluoro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide (CID 3886413) is 2-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 2-fluoro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-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)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is VHYNKWBTTRPFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN6OS2/c18-13-4-2-1-3-12(13)14(25)21-16(26)20-11-7-5-10(6-8-11)15-23-24-9-19-22-17(24)27-15/h1-9H,(H2,20,21,25,26).
What are the key properties of 2-fluoro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide?
2-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 2-fluoro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3886413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).