[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-methoxyphenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate

C₂₆H₄₂N₅O₇PSSi₂ — CID 87617645

About [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-methoxyphenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate

[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-methoxyphenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate (PubChem CID 87617645) has the molecular formula C₂₆H₄₂N₅O₇PSSi₂ and a molecular weight of 655.86 g/mol. Its IUPAC name is [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-methoxyphenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-methoxyphenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate
• PubChem CID: 87617645
• Molecular Formula: C₂₆H₄₂N₅O₇PSSi₂
• Molecular Weight: 655.86 g/mol
• Exact Mass: 655.21
• IUPAC Name: [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-methoxyphenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate
• SMILES: COc1ccc(OP(=O)(OCC[Si](C)(C)C)OCC[Si](C)(C)C)c(COC(=O)Nc2cccnc2C=NNC(N)=S)c1
• InChI: InChI=1S/C26H42N5O7PSSi2/c1-34-21-10-11-24(38-39(33,36-13-15-41(2,3)4)37-14-16-42(5,6)7)20(17-21)19-35-26(32)30-22-9-8-12-28-23(22)18-29-31-25(27)40/h8-12,17-18H,13-16,19H2,1-7H3,(H,30,32)(H3,27,31,40)
• InChIKey: CGMHHJJQTXBKED-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 155.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.86
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-methoxyphenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate?

The IUPAC name of [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-methoxyphenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate (CID 87617645) is [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-methoxyphenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate.

What is the SMILES notation for [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-methoxyphenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate?

The canonical SMILES for [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-methoxyphenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate is COc1ccc(OP(=O)(OCC[Si](C)(C)C)OCC[Si](C)(C)C)c(COC(=O)Nc2cccnc2C=NNC(N)=S)c1.

What is the InChIKey of [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-methoxyphenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate?

The InChIKey is CGMHHJJQTXBKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N5O7PSSi2/c1-34-21-10-11-24(38-39(33,36-13-15-41(2,3)4)37-14-16-42(5,6)7)20(17-21)19-35-26(32)30-22-9-8-12-28-23(22)18-29-31-25(27)40/h8-12,17-18H,13-16,19H2,1-7H3,(H,30,32)(H3,27,31,40).

What are the key properties of [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-methoxyphenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate?

[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-methoxyphenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate has a molecular weight of 655.86 g/mol, XLogP of 6.20, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-methoxyphenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 87617645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 87617645 — identifiers, structure, computed properties (public domain)

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