1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-methyl-oxo-λ6-sulfanylidene]urea

C20H27N5O3S — CID 146618924

About 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-methyl-oxo-λ6-sulfanylidene]urea

1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-methyl-oxo-λ6-sulfanylidene]urea (PubChem CID 146618924) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-methyl-oxo-λ6-sulfanylidene]urea.

Molecular Properties

• Compound Name: 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-methyl-oxo-λ6-sulfanylidene]urea
• PubChem CID: 146618924
• Molecular Formula: C20H27N5O3S
• Molecular Weight: 417.54 g/mol
• Exact Mass: 417.18
• IUPAC Name: 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-methyl-oxo-λ6-sulfanylidene]urea
• SMILES: Cn1nc(S(C)(=O)=NC(=O)Nc2c3c(nc4c2CCC4)CCC3)cc1C(C)(C)O
• InChI: InChI=1S/C20H27N5O3S/c1-20(2,27)16-11-17(23-25(16)3)29(4,28)24-19(26)22-18-12-7-5-9-14(12)21-15-10-6-8-13(15)18/h11,27H,5-10H2,1-4H3,(H,21,22,26)
• InChIKey: QAZOJNUBKKUEIN-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 109.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.54
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-methyl-oxo-λ6-sulfanylidene]urea?

The IUPAC name of 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-methyl-oxo-λ6-sulfanylidene]urea (CID 146618924) is 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-methyl-oxo-λ6-sulfanylidene]urea.

What is the SMILES notation for 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-methyl-oxo-λ6-sulfanylidene]urea?

The canonical SMILES for 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-methyl-oxo-λ6-sulfanylidene]urea is Cn1nc(S(C)(=O)=NC(=O)Nc2c3c(nc4c2CCC4)CCC3)cc1C(C)(C)O.

What is the InChIKey of 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-methyl-oxo-λ6-sulfanylidene]urea?

The InChIKey is QAZOJNUBKKUEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-20(2,27)16-11-17(23-25(16)3)29(4,28)24-19(26)22-18-12-7-5-9-14(12)21-15-10-6-8-13(15)18/h11,27H,5-10H2,1-4H3,(H,21,22,26).

What are the key properties of 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-methyl-oxo-λ6-sulfanylidene]urea?

1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-methyl-oxo-λ6-sulfanylidene]urea has a molecular weight of 417.54 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-methyl-oxo-λ6-sulfanylidene]urea is sourced from PubChem (CID 146618924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).