(3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methyl-1-(2-methylpropyl)urea

C17H19F2N3O3S — CID 24851695

About (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methyl-1-(2-methylpropyl)urea

(3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methyl-1-(2-methylpropyl)urea (PubChem CID 24851695) has the molecular formula C17H19F2N3O3S and a molecular weight of 383.42 g/mol. Its IUPAC name is (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methyl-1-(2-methylpropyl)urea.

Molecular Properties

• Compound Name: (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methyl-1-(2-methylpropyl)urea
• PubChem CID: 24851695
• Molecular Formula: C17H19F2N3O3S
• Molecular Weight: 383.42 g/mol
• Exact Mass: 383.11
• IUPAC Name: (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methyl-1-(2-methylpropyl)urea
• SMILES: Cc1cn(-c2ccc3c(c2)OC(F)(F)O3)/c(=N/C(=O)N(C)CC(C)C)s1
• InChI: InChI=1S/C17H19F2N3O3S/c1-10(2)8-21(4)15(23)20-16-22(9-11(3)26-16)12-5-6-13-14(7-12)25-17(18,19)24-13/h5-7,9-10H,8H2,1-4H3/b20-16-
• InChIKey: YWQHRYXFQULSNK-SILNSSARSA-N
• XLogP: 3.78
• TPSA: 56.06 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.42
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methyl-1-(2-methylpropyl)urea?

The IUPAC name of (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methyl-1-(2-methylpropyl)urea (CID 24851695) is (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methyl-1-(2-methylpropyl)urea.

What is the SMILES notation for (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methyl-1-(2-methylpropyl)urea?

The canonical SMILES for (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methyl-1-(2-methylpropyl)urea is Cc1cn(-c2ccc3c(c2)OC(F)(F)O3)/c(=N/C(=O)N(C)CC(C)C)s1.

What is the InChIKey of (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methyl-1-(2-methylpropyl)urea?

The InChIKey is YWQHRYXFQULSNK-SILNSSARSA-N. The full InChI is InChI=1S/C17H19F2N3O3S/c1-10(2)8-21(4)15(23)20-16-22(9-11(3)26-16)12-5-6-13-14(7-12)25-17(18,19)24-13/h5-7,9-10H,8H2,1-4H3/b20-16-.

What are the key properties of (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methyl-1-(2-methylpropyl)urea?

(3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methyl-1-(2-methylpropyl)urea has a molecular weight of 383.42 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methyl-1-(2-methylpropyl)urea is sourced from PubChem (CID 24851695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).