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

C22H27FN6O3S3 — CID 24979893

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

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 24979893) 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)-N-butyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 24979893
• 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)-N-butyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: CCCCN(C(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1)c1c(N)n(CCCC)c(=O)[nH]c1=O
• InChI: InChI=1S/C22H27FN6O3S3/c1-3-5-11-27(17-18(24)28(12-6-4-2)20(32)25-19(17)31)16(30)13-34-21-26-29(22(33)35-21)15-9-7-14(23)8-10-15/h7-10H,3-6,11-13,24H2,1-2H3,(H,25,31,32)
• InChIKey: KXNWEMVVYMPYPP-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 119.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.70
LogP ≤ 5	3.96
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)-N-butyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 24979893) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CCCCN(C(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1)c1c(N)n(CCCC)c(=O)[nH]c1=O.

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

The InChIKey is KXNWEMVVYMPYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O3S3/c1-3-5-11-27(17-18(24)28(12-6-4-2)20(32)25-19(17)31)16(30)13-34-21-26-29(22(33)35-21)15-9-7-14(23)8-10-15/h7-10H,3-6,11-13,24H2,1-2H3,(H,25,31,32).

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

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 538.70 g/mol, XLogP of 3.96, 11 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)-N-butyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 24979893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).