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

C26H39F3N5O6PSSi2 — CID 87310036

IUPAC[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-(trifluoromethyl)phenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate
SMILESC[Si](C)(C)CCOP(=O)(OCC[Si](C)(C)C)Oc1ccc(C(F)(F)F)cc1COC(=O)Nc1cccnc1C=NNC(N)=S
InChIInChI=1S/C26H39F3N5O6PSSi2/c1-43(2,3)14-12-38-41(36,39-13-15-44(4,5)6)40-23-10-9-20(26(27,28)29)16-19(23)18-37-25(35)33-21-8-7-11-31-22(21)17-32-34-24(30)42/h7-11,16-17H,12-15,18H2,1-6H3,(H,33,35)(H3,30,34,42)
InChIKeyYUTNCNSMCJTCGV-UHFFFAOYSA-N
MW693.83 g/mol
LogP7.21
Rot. Bonds15

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

[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-(trifluoromethyl)phenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate (PubChem CID 87310036) has the molecular formula C26H39F3N5O6PSSi2 and a molecular weight of 693.83 g/mol. Its IUPAC name is [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-(trifluoromethyl)phenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Name[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-(trifluoromethyl)phenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate
PubChem CID87310036
Molecular FormulaC26H39F3N5O6PSSi2
Molecular Weight693.83 g/mol
Exact Mass693.18
IUPAC Name[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-(trifluoromethyl)phenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate
SMILESC[Si](C)(C)CCOP(=O)(OCC[Si](C)(C)C)Oc1ccc(C(F)(F)F)cc1COC(=O)Nc1cccnc1C=NNC(N)=S
InChIInChI=1S/C26H39F3N5O6PSSi2/c1-43(2,3)14-12-38-41(36,39-13-15-44(4,5)6)40-23-10-9-20(26(27,28)29)16-19(23)18-37-25(35)33-21-8-7-11-31-22(21)17-32-34-24(30)42/h7-11,16-17H,12-15,18H2,1-6H3,(H,33,35)(H3,30,34,42)
InChIKeyYUTNCNSMCJTCGV-UHFFFAOYSA-N
XLogP7.21
TPSA146.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.83
LogP ≤ 57.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

Analyze [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-(trifluoromethyl)phenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-(trifluoromethyl)phenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate?
The IUPAC name of [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-(trifluoromethyl)phenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate (CID 87310036) is [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-(trifluoromethyl)phenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate.
What is the SMILES notation for [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-(trifluoromethyl)phenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate?
The canonical SMILES for [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-(trifluoromethyl)phenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate is C[Si](C)(C)CCOP(=O)(OCC[Si](C)(C)C)Oc1ccc(C(F)(F)F)cc1COC(=O)Nc1cccnc1C=NNC(N)=S.
What is the InChIKey of [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-(trifluoromethyl)phenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate?
The InChIKey is YUTNCNSMCJTCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39F3N5O6PSSi2/c1-43(2,3)14-12-38-41(36,39-13-15-44(4,5)6)40-23-10-9-20(26(27,28)29)16-19(23)18-37-25(35)33-21-8-7-11-31-22(21)17-32-34-24(30)42/h7-11,16-17H,12-15,18H2,1-6H3,(H,33,35)(H3,30,34,42).
What are the key properties of [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-(trifluoromethyl)phenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate?
[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-(trifluoromethyl)phenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate has a molecular weight of 693.83 g/mol, XLogP of 7.21, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-(trifluoromethyl)phenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 87310036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).