6-amino-5-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione

C16H14FN5O3S3 — CID 4000951

About 6-amino-5-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione

6-amino-5-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 4000951) has the molecular formula C16H14FN5O3S3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 6-amino-5-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-5-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
• PubChem CID: 4000951
• Molecular Formula: C16H14FN5O3S3
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.02
• IUPAC Name: 6-amino-5-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
• SMILES: Cn1c(N)c(C(=O)CSc2nn(-c3ccc(F)cc3)c(=S)s2)c(=O)n(C)c1=O
• InChI: InChI=1S/C16H14FN5O3S3/c1-20-12(18)11(13(24)21(2)15(20)25)10(23)7-27-14-19-22(16(26)28-14)9-5-3-8(17)4-6-9/h3-6H,7,18H2,1-2H3
• InChIKey: GTOAUYAZMQXOAU-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 104.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?

The IUPAC name of 6-amino-5-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (CID 4000951) is 6-amino-5-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione.

What is the SMILES notation for 6-amino-5-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?

The canonical SMILES for 6-amino-5-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is Cn1c(N)c(C(=O)CSc2nn(-c3ccc(F)cc3)c(=S)s2)c(=O)n(C)c1=O.

What is the InChIKey of 6-amino-5-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?

The InChIKey is GTOAUYAZMQXOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O3S3/c1-20-12(18)11(13(24)21(2)15(20)25)10(23)7-27-14-19-22(16(26)28-14)9-5-3-8(17)4-6-9/h3-6H,7,18H2,1-2H3.

What are the key properties of 6-amino-5-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?

6-amino-5-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 439.52 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 4000951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).