[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'}

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Related Compounds

[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-fluorophenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate
CID 87309817
[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-methoxyphenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate
CID 87617645
[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-(trifluoromethyl)phenyl]methyl N-[2-(2-carbamothioylhydrazinyl)-4-methyl-3-pyridinyl]carbamate
CID 152762156
disodium;[2-[[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamoyloxymethyl]-4,6-dichlorophenyl] phosphate
CID 87310089
[[2-propoxy-5-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 168536005
2-[2-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate
CID 58608048
3,3,3-triiodopropyl N-[2-methoxy-5-(trifluoromethyl)phenyl]carbamate
CID 71169167
2-[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 5454865
[[5-(trifluoromethyl)isoquinolin-1-yl]methylideneamino]thiourea
CID 3606315
3,4-dimethoxy-N-[2-[[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide
CID 66637894
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]acetamide
CID 9116070
[[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]thiourea
CID 168536237

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).