1-(4,5-dimethoxy-2-methylphenyl)-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea

C17H17N5O3S — CID 47715749

About 1-(4,5-dimethoxy-2-methylphenyl)-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea

1-(4,5-dimethoxy-2-methylphenyl)-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 47715749) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-2-methylphenyl)-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

• Compound Name: 1-(4,5-dimethoxy-2-methylphenyl)-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea
• PubChem CID: 47715749
• Molecular Formula: C17H17N5O3S
• Molecular Weight: 371.42 g/mol
• Exact Mass: 371.11
• IUPAC Name: 1-(4,5-dimethoxy-2-methylphenyl)-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea
• SMILES: COc1cc(C)c(NC(=O)Nc2nnc(-c3ccccn3)s2)cc1OC
• InChI: InChI=1S/C17H17N5O3S/c1-10-8-13(24-2)14(25-3)9-12(10)19-16(23)20-17-22-21-15(26-17)11-6-4-5-7-18-11/h4-9H,1-3H3,(H2,19,20,22,23)
• InChIKey: XRZWPEKSBIVBTJ-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 98.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.42
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-2-methylphenyl)-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea?

The IUPAC name of 1-(4,5-dimethoxy-2-methylphenyl)-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea (CID 47715749) is 1-(4,5-dimethoxy-2-methylphenyl)-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea.

What is the SMILES notation for 1-(4,5-dimethoxy-2-methylphenyl)-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea?

The canonical SMILES for 1-(4,5-dimethoxy-2-methylphenyl)-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea is COc1cc(C)c(NC(=O)Nc2nnc(-c3ccccn3)s2)cc1OC.

What is the InChIKey of 1-(4,5-dimethoxy-2-methylphenyl)-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea?

The InChIKey is XRZWPEKSBIVBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c1-10-8-13(24-2)14(25-3)9-12(10)19-16(23)20-17-22-21-15(26-17)11-6-4-5-7-18-11/h4-9H,1-3H3,(H2,19,20,22,23).

What are the key properties of 1-(4,5-dimethoxy-2-methylphenyl)-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea?

1-(4,5-dimethoxy-2-methylphenyl)-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 371.42 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,5-dimethoxy-2-methylphenyl)-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 47715749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).