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

C18H21F2N3O3S — CID 24851697

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

(3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methyl-1-(3-methylbutyl)urea (PubChem CID 24851697) has the molecular formula C18H21F2N3O3S and a molecular weight of 397.45 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-(3-methylbutyl)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-(3-methylbutyl)urea
• PubChem CID: 24851697
• Molecular Formula: C18H21F2N3O3S
• Molecular Weight: 397.45 g/mol
• Exact Mass: 397.13
• IUPAC Name: (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methyl-1-(3-methylbutyl)urea
• SMILES: Cc1cn(-c2ccc3c(c2)OC(F)(F)O3)/c(=N/C(=O)N(C)CCC(C)C)s1
• InChI: InChI=1S/C18H21F2N3O3S/c1-11(2)7-8-22(4)16(24)21-17-23(10-12(3)27-17)13-5-6-14-15(9-13)26-18(19,20)25-14/h5-6,9-11H,7-8H2,1-4H3/b21-17-
• InChIKey: ZBFXUVMUQRMCAN-FXBPSFAMSA-N
• XLogP: 4.17
• TPSA: 56.06 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.45
LogP ≤ 5	4.17
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-(3-methylbutyl)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-(3-methylbutyl)urea (CID 24851697) is (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methyl-1-(3-methylbutyl)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-(3-methylbutyl)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-(3-methylbutyl)urea is Cc1cn(-c2ccc3c(c2)OC(F)(F)O3)/c(=N/C(=O)N(C)CCC(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-(3-methylbutyl)urea?

The InChIKey is ZBFXUVMUQRMCAN-FXBPSFAMSA-N. The full InChI is InChI=1S/C18H21F2N3O3S/c1-11(2)7-8-22(4)16(24)21-17-23(10-12(3)27-17)13-5-6-14-15(9-13)26-18(19,20)25-14/h5-6,9-11H,7-8H2,1-4H3/b21-17-.

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-(3-methylbutyl)urea?

(3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methyl-1-(3-methylbutyl)urea has a molecular weight of 397.45 g/mol, XLogP of 4.17, 4 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-(3-methylbutyl)urea is sourced from PubChem (CID 24851697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).