1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea

C15H18N4O3S — CID 74248536

About 1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea

1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea (PubChem CID 74248536) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is 1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea.

Molecular Properties

• Compound Name: 1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
• PubChem CID: 74248536
• Molecular Formula: C15H18N4O3S
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.11
• IUPAC Name: 1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
• SMILES: CCc1nnc(CNC(=O)Nc2cc3c(cc2C)OCCO3)s1
• InChI: InChI=1S/C15H18N4O3S/c1-3-13-18-19-14(23-13)8-16-15(20)17-10-7-12-11(6-9(10)2)21-4-5-22-12/h6-7H,3-5,8H2,1-2H3,(H2,16,17,20)
• InChIKey: NVFUWVOIDKHSPA-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.40
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea?

The IUPAC name of 1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea (CID 74248536) is 1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea.

What is the SMILES notation for 1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea?

The canonical SMILES for 1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea is CCc1nnc(CNC(=O)Nc2cc3c(cc2C)OCCO3)s1.

What is the InChIKey of 1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea?

The InChIKey is NVFUWVOIDKHSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-3-13-18-19-14(23-13)8-16-15(20)17-10-7-12-11(6-9(10)2)21-4-5-22-12/h6-7H,3-5,8H2,1-2H3,(H2,16,17,20).

What are the key properties of 1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea?

1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea has a molecular weight of 334.40 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea is sourced from PubChem (CID 74248536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).