[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-(trifluoromethyl)phenyl]methyl N-[2-(2-carbamothioylhydrazinyl)-4-methyl-3-pyridinyl]carbamate

C26H41F3N5O6PSSi2 — CID 152762156

IUPAC[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-(trifluoromethyl)phenyl]methyl N-[2-(2-carbamothioylhydrazinyl)-4-methyl-3-pyridinyl]carbamate
SMILESCc1ccnc(NNC(N)=S)c1NC(=O)OCc1cc(C(F)(F)F)ccc1OP(=O)(OCC[Si](C)(C)C)OCC[Si](C)(C)C
InChIInChI=1S/C26H41F3N5O6PSSi2/c1-18-10-11-31-23(33-34-24(30)42)22(18)32-25(35)37-17-19-16-20(26(27,28)29)8-9-21(19)40-41(36,38-12-14-43(2,3)4)39-13-15-44(5,6)7/h8-11,16H,12-15,17H2,1-7H3,(H,31,33)(H,32,35)(H3,30,34,42)
InChIKeySPQUEDSALIKDNL-UHFFFAOYSA-N
MW695.85 g/mol
LogP7.51
Rot. Bonds15

About [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-(trifluoromethyl)phenyl]methyl N-[2-(2-carbamothioylhydrazinyl)-4-methyl-3-pyridinyl]carbamate

[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-(trifluoromethyl)phenyl]methyl N-[2-(2-carbamothioylhydrazinyl)-4-methyl-3-pyridinyl]carbamate (PubChem CID 152762156) has the molecular formula C26H41F3N5O6PSSi2 and a molecular weight of 695.85 g/mol. Its IUPAC name is [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-(trifluoromethyl)phenyl]methyl N-[2-(2-carbamothioylhydrazinyl)-4-methyl-3-pyridinyl]carbamate.

Molecular Properties

Compound Name[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-(trifluoromethyl)phenyl]methyl N-[2-(2-carbamothioylhydrazinyl)-4-methyl-3-pyridinyl]carbamate
PubChem CID152762156
Molecular FormulaC26H41F3N5O6PSSi2
Molecular Weight695.85 g/mol
Exact Mass695.20
IUPAC Name[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-(trifluoromethyl)phenyl]methyl N-[2-(2-carbamothioylhydrazinyl)-4-methyl-3-pyridinyl]carbamate
SMILESCc1ccnc(NNC(N)=S)c1NC(=O)OCc1cc(C(F)(F)F)ccc1OP(=O)(OCC[Si](C)(C)C)OCC[Si](C)(C)C
InChIInChI=1S/C26H41F3N5O6PSSi2/c1-18-10-11-31-23(33-34-24(30)42)22(18)32-25(35)37-17-19-16-20(26(27,28)29)8-9-21(19)40-41(36,38-12-14-43(2,3)4)39-13-15-44(5,6)7/h8-11,16H,12-15,17H2,1-7H3,(H,31,33)(H,32,35)(H3,30,34,42)
InChIKeySPQUEDSALIKDNL-UHFFFAOYSA-N
XLogP7.51
TPSA146.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.85
LogP ≤ 57.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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-(trifluoromethyl)phenyl]methyl carbamate
CID 139986850
[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-(trifluoromethyl)phenyl]methyl N-[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate
CID 87310036
2-(2-methylpropanoylamino)-N-[2-[2-methyl-4-(trifluoromethyl)phenoxy]ethyl]pyridine-4-carboxamide
CID 142503801
N-tert-butyl-4-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]pyridine-2-carboxamide
CID 157372721
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]acetamide
CID 9116070
(5-acetyl-2-methoxyphenyl)methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 40582967
N-[2-methyl-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 58919756
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylfuran-2-carboxylate
CID 27118158
N-[4-[4-[2-methyl-4-(trifluoromethyl)phenoxy]butanoyl]-2-pyridinyl]cyclopropanecarboxamide
CID 160918694
N-[4-[4-[2-methyl-4-(trifluoromethyl)phenoxy]butanoyl]-2-pyridinyl]propanamide
CID 159177897
[2-methoxy-5-(trifluoromethyl)phenyl]thiourea
CID 75176632
N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide
CID 162622394

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-(trifluoromethyl)phenyl]methyl N-[2-(2-carbamothioylhydrazinyl)-4-methyl-3-pyridinyl]carbamate?
The IUPAC name of [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-(trifluoromethyl)phenyl]methyl N-[2-(2-carbamothioylhydrazinyl)-4-methyl-3-pyridinyl]carbamate (CID 152762156) is [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-(trifluoromethyl)phenyl]methyl N-[2-(2-carbamothioylhydrazinyl)-4-methyl-3-pyridinyl]carbamate.
What is the SMILES notation for [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-(trifluoromethyl)phenyl]methyl N-[2-(2-carbamothioylhydrazinyl)-4-methyl-3-pyridinyl]carbamate?
The canonical SMILES for [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-(trifluoromethyl)phenyl]methyl N-[2-(2-carbamothioylhydrazinyl)-4-methyl-3-pyridinyl]carbamate is Cc1ccnc(NNC(N)=S)c1NC(=O)OCc1cc(C(F)(F)F)ccc1OP(=O)(OCC[Si](C)(C)C)OCC[Si](C)(C)C.
What is the InChIKey of [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-(trifluoromethyl)phenyl]methyl N-[2-(2-carbamothioylhydrazinyl)-4-methyl-3-pyridinyl]carbamate?
The InChIKey is SPQUEDSALIKDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41F3N5O6PSSi2/c1-18-10-11-31-23(33-34-24(30)42)22(18)32-25(35)37-17-19-16-20(26(27,28)29)8-9-21(19)40-41(36,38-12-14-43(2,3)4)39-13-15-44(5,6)7/h8-11,16H,12-15,17H2,1-7H3,(H,31,33)(H,32,35)(H3,30,34,42).
What are the key properties of [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-(trifluoromethyl)phenyl]methyl N-[2-(2-carbamothioylhydrazinyl)-4-methyl-3-pyridinyl]carbamate?
[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-(trifluoromethyl)phenyl]methyl N-[2-(2-carbamothioylhydrazinyl)-4-methyl-3-pyridinyl]carbamate has a molecular weight of 695.85 g/mol, XLogP of 7.51, 15 rotatable bonds, 4 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-(2-carbamothioylhydrazinyl)-4-methyl-3-pyridinyl]carbamate is sourced from PubChem (CID 152762156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).