1-[5-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethyl-2-pyridinyl]-3-(4-nitrophenyl)thiourea

C21H30N4O3SSi — CID 151412726

About 1-[5-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethyl-2-pyridinyl]-3-(4-nitrophenyl)thiourea

1-[5-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethyl-2-pyridinyl]-3-(4-nitrophenyl)thiourea (PubChem CID 151412726) has the molecular formula C21H30N4O3SSi and a molecular weight of 446.65 g/mol. Its IUPAC name is 1-[5-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethyl-2-pyridinyl]-3-(4-nitrophenyl)thiourea.

Molecular Properties

• Compound Name: 1-[5-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethyl-2-pyridinyl]-3-(4-nitrophenyl)thiourea
• PubChem CID: 151412726
• Molecular Formula: C21H30N4O3SSi
• Molecular Weight: 446.65 g/mol
• Exact Mass: 446.18
• IUPAC Name: 1-[5-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethyl-2-pyridinyl]-3-(4-nitrophenyl)thiourea
• SMILES: Cc1nc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)c(C)c(C)c1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C21H30N4O3SSi/c1-13-14(2)19(22-15(3)18(13)28-30(7,8)21(4,5)6)24-20(29)23-16-9-11-17(12-10-16)25(26)27/h9-12H,1-8H3,(H2,22,23,24,29)
• InChIKey: OYWBGUZPFMLULS-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 89.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.65
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethyl-2-pyridinyl]-3-(4-nitrophenyl)thiourea?

The IUPAC name of 1-[5-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethyl-2-pyridinyl]-3-(4-nitrophenyl)thiourea (CID 151412726) is 1-[5-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethyl-2-pyridinyl]-3-(4-nitrophenyl)thiourea.

What is the SMILES notation for 1-[5-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethyl-2-pyridinyl]-3-(4-nitrophenyl)thiourea?

The canonical SMILES for 1-[5-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethyl-2-pyridinyl]-3-(4-nitrophenyl)thiourea is Cc1nc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)c(C)c(C)c1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 1-[5-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethyl-2-pyridinyl]-3-(4-nitrophenyl)thiourea?

The InChIKey is OYWBGUZPFMLULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3SSi/c1-13-14(2)19(22-15(3)18(13)28-30(7,8)21(4,5)6)24-20(29)23-16-9-11-17(12-10-16)25(26)27/h9-12H,1-8H3,(H2,22,23,24,29).

What are the key properties of 1-[5-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethyl-2-pyridinyl]-3-(4-nitrophenyl)thiourea?

1-[5-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethyl-2-pyridinyl]-3-(4-nitrophenyl)thiourea has a molecular weight of 446.65 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethyl-2-pyridinyl]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 151412726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).