ethyl N-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate

C16H21N7O4S2 — CID 55640063

About ethyl N-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate

ethyl N-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 55640063) has the molecular formula C16H21N7O4S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is ethyl N-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate
• PubChem CID: 55640063
• Molecular Formula: C16H21N7O4S2
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.11
• IUPAC Name: ethyl N-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate
• SMILES: CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(NC(=O)OCC)s1)n2C
• InChI: InChI=1S/C16H21N7O4S2/c1-4-6-7-23-11-10(12(24)18-14(23)25)22(3)9(17-11)8-28-16-21-20-13(29-16)19-15(26)27-5-2/h4-8H2,1-3H3,(H,18,24,25)(H,19,20,26)
• InChIKey: ZQIAUSSZXKBSKU-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 136.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	1.94
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 ethyl N-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate?

The IUPAC name of ethyl N-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate (CID 55640063) is ethyl N-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate.

What is the SMILES notation for ethyl N-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate?

The canonical SMILES for ethyl N-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate is CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(NC(=O)OCC)s1)n2C.

What is the InChIKey of ethyl N-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate?

The InChIKey is ZQIAUSSZXKBSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O4S2/c1-4-6-7-23-11-10(12(24)18-14(23)25)22(3)9(17-11)8-28-16-21-20-13(29-16)19-15(26)27-5-2/h4-8H2,1-3H3,(H,18,24,25)(H,19,20,26).

What are the key properties of ethyl N-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate?

ethyl N-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 439.52 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 55640063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).