1-[amino-(1,3-dimethylpyrazol-4-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea

C18H26FN5O2S — CID 146450738

About 1-[amino-(1,3-dimethylpyrazol-4-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea

1-[amino-(1,3-dimethylpyrazol-4-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea (PubChem CID 146450738) has the molecular formula C18H26FN5O2S and a molecular weight of 395.50 g/mol. Its IUPAC name is 1-[amino-(1,3-dimethylpyrazol-4-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[amino-(1,3-dimethylpyrazol-4-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea
• PubChem CID: 146450738
• Molecular Formula: C18H26FN5O2S
• Molecular Weight: 395.50 g/mol
• Exact Mass: 395.18
• IUPAC Name: 1-[amino-(1,3-dimethylpyrazol-4-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea
• SMILES: Cc1nn(C)cc1S(N)(=O)=NC(=O)Nc1c(C(C)C)cc(F)cc1C(C)C
• InChI: InChI=1S/C18H26FN5O2S/c1-10(2)14-7-13(19)8-15(11(3)4)17(14)21-18(25)23-27(20,26)16-9-24(6)22-12(16)5/h7-11H,1-6H3,(H3,20,21,23,25,26)
• InChIKey: AVYGCSCHSVVKJC-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 102.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.50
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(1,3-dimethylpyrazol-4-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea?

The IUPAC name of 1-[amino-(1,3-dimethylpyrazol-4-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea (CID 146450738) is 1-[amino-(1,3-dimethylpyrazol-4-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea.

What is the SMILES notation for 1-[amino-(1,3-dimethylpyrazol-4-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea?

The canonical SMILES for 1-[amino-(1,3-dimethylpyrazol-4-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea is Cc1nn(C)cc1S(N)(=O)=NC(=O)Nc1c(C(C)C)cc(F)cc1C(C)C.

What is the InChIKey of 1-[amino-(1,3-dimethylpyrazol-4-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea?

The InChIKey is AVYGCSCHSVVKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN5O2S/c1-10(2)14-7-13(19)8-15(11(3)4)17(14)21-18(25)23-27(20,26)16-9-24(6)22-12(16)5/h7-11H,1-6H3,(H3,20,21,23,25,26).

What are the key properties of 1-[amino-(1,3-dimethylpyrazol-4-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea?

1-[amino-(1,3-dimethylpyrazol-4-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 395.50 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[amino-(1,3-dimethylpyrazol-4-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 146450738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).