1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea

C19H23FN4O2S2 — CID 146617543

About 1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea

1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea (PubChem CID 146617543) has the molecular formula C19H23FN4O2S2 and a molecular weight of 422.55 g/mol. Its IUPAC name is 1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea.

Molecular Properties

• Compound Name: 1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea
• PubChem CID: 146617543
• Molecular Formula: C19H23FN4O2S2
• Molecular Weight: 422.55 g/mol
• Exact Mass: 422.12
• IUPAC Name: 1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea
• SMILES: CC(C)(O)c1csc(S(N)=NC(=O)Nc2c3c(nc4c2CCC4)CCC3)c1F
• InChI: InChI=1S/C19H23FN4O2S2/c1-19(2,26)12-9-27-17(15(12)20)28(21)24-18(25)23-16-10-5-3-7-13(10)22-14-8-4-6-11(14)16/h9,26H,3-8H2,1-2H3,(H3,21,22,23,24,25)
• InChIKey: DRIOSQOFPKCRHG-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 100.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.55
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea?

The IUPAC name of 1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea (CID 146617543) is 1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea.

What is the SMILES notation for 1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea?

The canonical SMILES for 1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea is CC(C)(O)c1csc(S(N)=NC(=O)Nc2c3c(nc4c2CCC4)CCC3)c1F.

What is the InChIKey of 1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea?

The InChIKey is DRIOSQOFPKCRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O2S2/c1-19(2,26)12-9-27-17(15(12)20)28(21)24-18(25)23-16-10-5-3-7-13(10)22-14-8-4-6-11(14)16/h9,26H,3-8H2,1-2H3,(H3,21,22,23,24,25).

What are the key properties of 1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea?

1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea has a molecular weight of 422.55 g/mol, XLogP of 3.75, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea is sourced from PubChem (CID 146617543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).