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

C17H16FN5O3S3 — CID 24980630

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

6-amino-5-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 24980630) has the molecular formula C17H16FN5O3S3 and a molecular weight of 453.55 g/mol. Its IUPAC name is 6-amino-5-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-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]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
• PubChem CID: 24980630
• Molecular Formula: C17H16FN5O3S3
• Molecular Weight: 453.55 g/mol
• Exact Mass: 453.04
• IUPAC Name: 6-amino-5-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
• SMILES: CC(Sc1nn(-c2ccc(F)cc2)c(=S)s1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O
• InChI: InChI=1S/C17H16FN5O3S3/c1-8(12(24)11-13(19)21(2)16(26)22(3)14(11)25)28-15-20-23(17(27)29-15)10-6-4-9(18)5-7-10/h4-8H,19H2,1-3H3
• InChIKey: KZIMMYJDUSAUBE-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 104.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.55
LogP ≤ 5	2.15
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]propanoyl]-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]propanoyl]-1,3-dimethylpyrimidine-2,4-dione (CID 24980630) is 6-amino-5-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-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]propanoyl]-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]propanoyl]-1,3-dimethylpyrimidine-2,4-dione is CC(Sc1nn(-c2ccc(F)cc2)c(=S)s1)C(=O)c1c(N)n(C)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]propanoyl]-1,3-dimethylpyrimidine-2,4-dione?

The InChIKey is KZIMMYJDUSAUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O3S3/c1-8(12(24)11-13(19)21(2)16(26)22(3)14(11)25)28-15-20-23(17(27)29-15)10-6-4-9(18)5-7-10/h4-8H,19H2,1-3H3.

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

6-amino-5-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 453.55 g/mol, XLogP of 2.15, 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]propanoyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 24980630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).