1-ethyl-3-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]thiourea

C14H15N5OS2 — CID 108780813

About 1-ethyl-3-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]thiourea

1-ethyl-3-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]thiourea (PubChem CID 108780813) has the molecular formula C14H15N5OS2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-ethyl-3-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-ethyl-3-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]thiourea
• PubChem CID: 108780813
• Molecular Formula: C14H15N5OS2
• Molecular Weight: 333.44 g/mol
• Exact Mass: 333.07
• IUPAC Name: 1-ethyl-3-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]thiourea
• SMILES: CCNC(=S)Nc1nc2scc(-c3ccc(OC)cc3)n2n1
• InChI: InChI=1S/C14H15N5OS2/c1-3-15-13(21)16-12-17-14-19(18-12)11(8-22-14)9-4-6-10(20-2)7-5-9/h4-8H,3H2,1-2H3,(H2,15,16,18,21)
• InChIKey: DADZBZOBWJCLDE-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 63.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.44
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]thiourea?

The IUPAC name of 1-ethyl-3-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]thiourea (CID 108780813) is 1-ethyl-3-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]thiourea.

What is the SMILES notation for 1-ethyl-3-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]thiourea?

The canonical SMILES for 1-ethyl-3-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]thiourea is CCNC(=S)Nc1nc2scc(-c3ccc(OC)cc3)n2n1.

What is the InChIKey of 1-ethyl-3-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]thiourea?

The InChIKey is DADZBZOBWJCLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5OS2/c1-3-15-13(21)16-12-17-14-19(18-12)11(8-22-14)9-4-6-10(20-2)7-5-9/h4-8H,3H2,1-2H3,(H2,15,16,18,21).

What are the key properties of 1-ethyl-3-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]thiourea?

1-ethyl-3-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]thiourea has a molecular weight of 333.44 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]thiourea is sourced from PubChem (CID 108780813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).