N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide

C22H27FN6O3S3 — CID 25102445

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide (PubChem CID 25102445) has the molecular formula C22H27FN6O3S3 and a molecular weight of 538.70 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

• Compound Name: N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
• PubChem CID: 25102445
• Molecular Formula: C22H27FN6O3S3
• Molecular Weight: 538.70 g/mol
• Exact Mass: 538.13
• IUPAC Name: N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
• SMILES: CCCCn1c(N)c(N(CC(C)C)C(=O)CSc2nn(-c3ccc(F)cc3)c(=S)s2)c(=O)[nH]c1=O
• InChI: InChI=1S/C22H27FN6O3S3/c1-4-5-10-27-18(24)17(19(31)25-20(27)32)28(11-13(2)3)16(30)12-34-21-26-29(22(33)35-21)15-8-6-14(23)7-9-15/h6-9,13H,4-5,10-12,24H2,1-3H3,(H,25,31,32)
• InChIKey: ADDOKATWEIDIGN-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 119.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.70
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide?

The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide (CID 25102445) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide.

What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide?

The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide is CCCCn1c(N)c(N(CC(C)C)C(=O)CSc2nn(-c3ccc(F)cc3)c(=S)s2)c(=O)[nH]c1=O.

What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide?

The InChIKey is ADDOKATWEIDIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O3S3/c1-4-5-10-27-18(24)17(19(31)25-20(27)32)28(11-13(2)3)16(30)12-34-21-26-29(22(33)35-21)15-8-6-14(23)7-9-15/h6-9,13H,4-5,10-12,24H2,1-3H3,(H,25,31,32).

What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide?

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide has a molecular weight of 538.70 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 25102445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).