1-[[[tert-butyl(dimethyl)silyl]amino]-[4-(2-hydroxypropan-2-yl)furan-2-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C26H39N3O4SSi — CID 154662170

About 1-[[[tert-butyl(dimethyl)silyl]amino]-[4-(2-hydroxypropan-2-yl)furan-2-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[[[tert-butyl(dimethyl)silyl]amino]-[4-(2-hydroxypropan-2-yl)furan-2-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 154662170) has the molecular formula C26H39N3O4SSi and a molecular weight of 517.77 g/mol. Its IUPAC name is 1-[[[tert-butyl(dimethyl)silyl]amino]-[4-(2-hydroxypropan-2-yl)furan-2-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

• Compound Name: 1-[[[tert-butyl(dimethyl)silyl]amino]-[4-(2-hydroxypropan-2-yl)furan-2-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
• PubChem CID: 154662170
• Molecular Formula: C26H39N3O4SSi
• Molecular Weight: 517.77 g/mol
• Exact Mass: 517.24
• IUPAC Name: 1-[[[tert-butyl(dimethyl)silyl]amino]-[4-(2-hydroxypropan-2-yl)furan-2-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
• SMILES: CC(C)(O)c1coc(S(=O)(=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)N[Si](C)(C)C(C)(C)C)c1
• InChI: InChI=1S/C26H39N3O4SSi/c1-25(2,3)35(6,7)29-34(32,22-15-19(16-33-22)26(4,5)31)28-24(30)27-23-20-12-8-10-17(20)14-18-11-9-13-21(18)23/h14-16,31H,8-13H2,1-7H3,(H2,27,28,29,30,32)
• InChIKey: ZLCIFAVKIHGMLW-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 103.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.77
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[[tert-butyl(dimethyl)silyl]amino]-[4-(2-hydroxypropan-2-yl)furan-2-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?

The IUPAC name of 1-[[[tert-butyl(dimethyl)silyl]amino]-[4-(2-hydroxypropan-2-yl)furan-2-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 154662170) is 1-[[[tert-butyl(dimethyl)silyl]amino]-[4-(2-hydroxypropan-2-yl)furan-2-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

What is the SMILES notation for 1-[[[tert-butyl(dimethyl)silyl]amino]-[4-(2-hydroxypropan-2-yl)furan-2-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?

The canonical SMILES for 1-[[[tert-butyl(dimethyl)silyl]amino]-[4-(2-hydroxypropan-2-yl)furan-2-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is CC(C)(O)c1coc(S(=O)(=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)N[Si](C)(C)C(C)(C)C)c1.

What is the InChIKey of 1-[[[tert-butyl(dimethyl)silyl]amino]-[4-(2-hydroxypropan-2-yl)furan-2-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?

The InChIKey is ZLCIFAVKIHGMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O4SSi/c1-25(2,3)35(6,7)29-34(32,22-15-19(16-33-22)26(4,5)31)28-24(30)27-23-20-12-8-10-17(20)14-18-11-9-13-21(18)23/h14-16,31H,8-13H2,1-7H3,(H2,27,28,29,30,32).

What are the key properties of 1-[[[tert-butyl(dimethyl)silyl]amino]-[4-(2-hydroxypropan-2-yl)furan-2-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?

1-[[[tert-butyl(dimethyl)silyl]amino]-[4-(2-hydroxypropan-2-yl)furan-2-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 517.77 g/mol, XLogP of 6.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[tert-butyl(dimethyl)silyl]amino]-[4-(2-hydroxypropan-2-yl)furan-2-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 154662170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).