1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea

C15H19N5O3S — CID 86830727

About 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea

1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea (PubChem CID 86830727) has the molecular formula C15H19N5O3S and a molecular weight of 349.42 g/mol. Its IUPAC name is 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
• PubChem CID: 86830727
• Molecular Formula: C15H19N5O3S
• Molecular Weight: 349.42 g/mol
• Exact Mass: 349.12
• IUPAC Name: 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
• SMILES: Cn1cc(CNC(=O)Nc2cccc(N3CCCS3(=O)=O)c2)cn1
• InChI: InChI=1S/C15H19N5O3S/c1-19-11-12(10-17-19)9-16-15(21)18-13-4-2-5-14(8-13)20-6-3-7-24(20,22)23/h2,4-5,8,10-11H,3,6-7,9H2,1H3,(H2,16,18,21)
• InChIKey: MMBSICRUGAPSOW-UHFFFAOYSA-N
• XLogP: 1.28
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.42
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea?

The IUPAC name of 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea (CID 86830727) is 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea.

What is the SMILES notation for 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea?

The canonical SMILES for 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea is Cn1cc(CNC(=O)Nc2cccc(N3CCCS3(=O)=O)c2)cn1.

What is the InChIKey of 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea?

The InChIKey is MMBSICRUGAPSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3S/c1-19-11-12(10-17-19)9-16-15(21)18-13-4-2-5-14(8-13)20-6-3-7-24(20,22)23/h2,4-5,8,10-11H,3,6-7,9H2,1H3,(H2,16,18,21).

What are the key properties of 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea?

1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea has a molecular weight of 349.42 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 86830727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).