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

C18H17FN8O3S2 — CID 50779214

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

1-[(4-fluorophenyl)methyl]-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea (PubChem CID 50779214) has the molecular formula C18H17FN8O3S2 and a molecular weight of 476.52 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-[(4-fluorophenyl)methyl]-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea
• PubChem CID: 50779214
• Molecular Formula: C18H17FN8O3S2
• Molecular Weight: 476.52 g/mol
• Exact Mass: 476.08
• IUPAC Name: 1-[(4-fluorophenyl)methyl]-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea
• SMILES: Cn1c(=O)c2c(nc(Sc3nnc(NC(=O)NCc4ccc(F)cc4)s3)n2C)n(C)c1=O
• InChI: InChI=1S/C18H17FN8O3S2/c1-25-11-12(26(2)18(30)27(3)13(11)28)21-16(25)32-17-24-23-15(31-17)22-14(29)20-8-9-4-6-10(19)7-5-9/h4-7H,8H2,1-3H3,(H2,20,22,23,29)
• InChIKey: NOVZHKJOMRNGTE-UHFFFAOYSA-N
• XLogP: 1.43
• 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	476.52
LogP ≤ 5	1.43
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-[(4-fluorophenyl)methyl]-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea?

The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea (CID 50779214) is 1-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea?

The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea is Cn1c(=O)c2c(nc(Sc3nnc(NC(=O)NCc4ccc(F)cc4)s3)n2C)n(C)c1=O.

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

The InChIKey is NOVZHKJOMRNGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN8O3S2/c1-25-11-12(26(2)18(30)27(3)13(11)28)21-16(25)32-17-24-23-15(31-17)22-14(29)20-8-9-4-6-10(19)7-5-9/h4-7H,8H2,1-3H3,(H2,20,22,23,29).

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

1-[(4-fluorophenyl)methyl]-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 476.52 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-fluorophenyl)methyl]-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 50779214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).