1-(2-ethylphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea

C19H20N8O3S2 — CID 50779189

About 1-(2-ethylphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea

1-(2-ethylphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea (PubChem CID 50779189) has the molecular formula C19H20N8O3S2 and a molecular weight of 472.56 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-(2-ethylphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea
• PubChem CID: 50779189
• Molecular Formula: C19H20N8O3S2
• Molecular Weight: 472.56 g/mol
• Exact Mass: 472.11
• IUPAC Name: 1-(2-ethylphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea
• SMILES: CCc1ccccc1NC(=O)Nc1nnc(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)s1
• InChI: InChI=1S/C19H20N8O3S2/c1-5-10-8-6-7-9-11(10)20-15(29)22-16-23-24-18(31-16)32-17-21-13-12(25(17)2)14(28)27(4)19(30)26(13)3/h6-9H,5H2,1-4H3,(H2,20,22,23,29)
• InChIKey: WZZSWIHKFLRPJJ-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 128.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.56
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea?

The IUPAC name of 1-(2-ethylphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea (CID 50779189) is 1-(2-ethylphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea.

What is the SMILES notation for 1-(2-ethylphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea?

The canonical SMILES for 1-(2-ethylphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea is CCc1ccccc1NC(=O)Nc1nnc(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)s1.

What is the InChIKey of 1-(2-ethylphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea?

The InChIKey is WZZSWIHKFLRPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8O3S2/c1-5-10-8-6-7-9-11(10)20-15(29)22-16-23-24-18(31-16)32-17-21-13-12(25(17)2)14(28)27(4)19(30)26(13)3/h6-9H,5H2,1-4H3,(H2,20,22,23,29).

What are the key properties of 1-(2-ethylphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea?

1-(2-ethylphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 472.56 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-ethylphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 50779189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).