1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea

C16H14N4O3S2 — CID 46985345

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 46985345) has the molecular formula C16H14N4O3S2 and a molecular weight of 374.45 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea
• PubChem CID: 46985345
• Molecular Formula: C16H14N4O3S2
• Molecular Weight: 374.45 g/mol
• Exact Mass: 374.05
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea
• SMILES: O=C(NCC1COc2ccccc2O1)Nc1nnc(-c2cccs2)s1
• InChI: InChI=1S/C16H14N4O3S2/c21-15(18-16-20-19-14(25-16)13-6-3-7-24-13)17-8-10-9-22-11-4-1-2-5-12(11)23-10/h1-7,10H,8-9H2,(H2,17,18,20,21)
• InChIKey: MYARVXGKALCRNA-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.45
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea (CID 46985345) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea is O=C(NCC1COc2ccccc2O1)Nc1nnc(-c2cccs2)s1.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea?

The InChIKey is MYARVXGKALCRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S2/c21-15(18-16-20-19-14(25-16)13-6-3-7-24-13)17-8-10-9-22-11-4-1-2-5-12(11)23-10/h1-7,10H,8-9H2,(H2,17,18,20,21).

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea?

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 374.45 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 46985345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).