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

C25H39FN5O6PSSi2 — CID 87309817

IUPAC[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-fluorophenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate
SMILESC[Si](C)(C)CCOP(=O)(OCC[Si](C)(C)C)Oc1ccc(F)cc1COC(=O)Nc1cccnc1C=NNC(N)=S
InChIInChI=1S/C25H39FN5O6PSSi2/c1-40(2,3)14-12-35-38(33,36-13-15-41(4,5)6)37-23-10-9-20(26)16-19(23)18-34-25(32)30-21-8-7-11-28-22(21)17-29-31-24(27)39/h7-11,16-17H,12-15,18H2,1-6H3,(H,30,32)(H3,27,31,39)
InChIKeyBXMWKPQVACWDKL-UHFFFAOYSA-N
MW643.83 g/mol
LogP6.33
Rot. Bonds15

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

[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-fluorophenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate (PubChem CID 87309817) has the molecular formula C25H39FN5O6PSSi2 and a molecular weight of 643.83 g/mol. Its IUPAC name is [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-fluorophenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Name[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-fluorophenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate
PubChem CID87309817
Molecular FormulaC25H39FN5O6PSSi2
Molecular Weight643.83 g/mol
Exact Mass643.19
IUPAC Name[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-fluorophenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate
SMILESC[Si](C)(C)CCOP(=O)(OCC[Si](C)(C)C)Oc1ccc(F)cc1COC(=O)Nc1cccnc1C=NNC(N)=S
InChIInChI=1S/C25H39FN5O6PSSi2/c1-40(2,3)14-12-35-38(33,36-13-15-41(4,5)6)37-23-10-9-20(26)16-19(23)18-34-25(32)30-21-8-7-11-28-22(21)17-29-31-24(27)39/h7-11,16-17H,12-15,18H2,1-6H3,(H,30,32)(H3,27,31,39)
InChIKeyBXMWKPQVACWDKL-UHFFFAOYSA-N
XLogP6.33
TPSA146.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.83
LogP ≤ 56.33
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-methoxyphenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate
CID 87617645
[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-(trifluoromethyl)phenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate
CID 87310036
disodium;[2-[[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamoyloxymethyl]-4,6-dichlorophenyl] phosphate
CID 87310089
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
[[2-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea
CID 168534550
N-[(3-fluorophenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 2693745
[[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]thiourea
CID 168535028
2-[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 5454865
[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 168535031
2-[2-[[3-hydroxy-2-methyl-6-[(1R)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate
CID 143197191
2-(5-fluoro-2-methoxyphenyl)-N-quinolin-8-ylacetamide
CID 110767221
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Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-fluorophenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate?
The IUPAC name of [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-fluorophenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate (CID 87309817) is [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-fluorophenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate.
What is the SMILES notation for [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-fluorophenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate?
The canonical SMILES for [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-fluorophenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate is C[Si](C)(C)CCOP(=O)(OCC[Si](C)(C)C)Oc1ccc(F)cc1COC(=O)Nc1cccnc1C=NNC(N)=S.
What is the InChIKey of [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-fluorophenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate?
The InChIKey is BXMWKPQVACWDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39FN5O6PSSi2/c1-40(2,3)14-12-35-38(33,36-13-15-41(4,5)6)37-23-10-9-20(26)16-19(23)18-34-25(32)30-21-8-7-11-28-22(21)17-29-31-24(27)39/h7-11,16-17H,12-15,18H2,1-6H3,(H,30,32)(H3,27,31,39).
What are the key properties of [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-fluorophenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate?
[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-fluorophenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate has a molecular weight of 643.83 g/mol, XLogP of 6.33, 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-fluorophenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 87309817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).