benzyl (2Z)-2-(carbamothioylhydrazinylidene)-2-[dimethyl(phenyl)silyl]acetate

C18H21N3O2SSi — CID 102400172

IUPACbenzyl (2Z)-2-(carbamothioylhydrazinylidene)-2-[dimethyl(phenyl)silyl]acetate
SMILESC[Si](C)(/C(=N\NC(N)=S)C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C18H21N3O2SSi/c1-25(2,15-11-7-4-8-12-15)16(20-21-18(19)24)17(22)23-13-14-9-5-3-6-10-14/h3-12H,13H2,1-2H3,(H3,19,21,24)/b20-16-
InChIKeyXQDRMYZUCTYUFC-SILNSSARSA-N
MW371.54 g/mol
LogP2.07
Rot. Bonds6

About benzyl (2Z)-2-(carbamothioylhydrazinylidene)-2-[dimethyl(phenyl)silyl]acetate

benzyl (2Z)-2-(carbamothioylhydrazinylidene)-2-[dimethyl(phenyl)silyl]acetate (PubChem CID 102400172) has the molecular formula C18H21N3O2SSi and a molecular weight of 371.54 g/mol. Its IUPAC name is benzyl (2Z)-2-(carbamothioylhydrazinylidene)-2-[dimethyl(phenyl)silyl]acetate.

Molecular Properties

Compound Namebenzyl (2Z)-2-(carbamothioylhydrazinylidene)-2-[dimethyl(phenyl)silyl]acetate
PubChem CID102400172
Molecular FormulaC18H21N3O2SSi
Molecular Weight371.54 g/mol
Exact Mass371.11
IUPAC Namebenzyl (2Z)-2-(carbamothioylhydrazinylidene)-2-[dimethyl(phenyl)silyl]acetate
SMILESC[Si](C)(/C(=N\NC(N)=S)C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C18H21N3O2SSi/c1-25(2,15-11-7-4-8-12-15)16(20-21-18(19)24)17(22)23-13-14-9-5-3-6-10-14/h3-12H,13H2,1-2H3,(H3,19,21,24)/b20-16-
InChIKeyXQDRMYZUCTYUFC-SILNSSARSA-N
XLogP2.07
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.54
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-trimethylsilylprop-2-enoate
CID 14946722
benzyl N-carbamothioylcarbamate
CID 23366039
dibenzyl (Z)-2-aminobut-2-enedioate
CID 138567184
benzyl acetate;carbamic acid
CID 159542161
benzyl acetate
CID 8785
benzyl 2-triphenylsilylacetate
CID 134956777
[(Z)-4-phenylbutan-2-ylideneamino]thiourea
CID 5360785
ethyl (2Z)-2-(carbamothioylhydrazinylidene)-2-triethylsilylacetate
CID 102400167
(3Z)-3-(carbamothioylhydrazinylidene)-N-phenylbutanamide
CID 5465204
CID 174906307
CID 174906307
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019
[(E)-1,2-diphenylethylideneamino]thiourea
CID 52945875

Frequently Asked Questions

What is the IUPAC name of benzyl (2Z)-2-(carbamothioylhydrazinylidene)-2-[dimethyl(phenyl)silyl]acetate?
The IUPAC name of benzyl (2Z)-2-(carbamothioylhydrazinylidene)-2-[dimethyl(phenyl)silyl]acetate (CID 102400172) is benzyl (2Z)-2-(carbamothioylhydrazinylidene)-2-[dimethyl(phenyl)silyl]acetate.
What is the SMILES notation for benzyl (2Z)-2-(carbamothioylhydrazinylidene)-2-[dimethyl(phenyl)silyl]acetate?
The canonical SMILES for benzyl (2Z)-2-(carbamothioylhydrazinylidene)-2-[dimethyl(phenyl)silyl]acetate is C[Si](C)(/C(=N\NC(N)=S)C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (2Z)-2-(carbamothioylhydrazinylidene)-2-[dimethyl(phenyl)silyl]acetate?
The InChIKey is XQDRMYZUCTYUFC-SILNSSARSA-N. The full InChI is InChI=1S/C18H21N3O2SSi/c1-25(2,15-11-7-4-8-12-15)16(20-21-18(19)24)17(22)23-13-14-9-5-3-6-10-14/h3-12H,13H2,1-2H3,(H3,19,21,24)/b20-16-.
What are the key properties of benzyl (2Z)-2-(carbamothioylhydrazinylidene)-2-[dimethyl(phenyl)silyl]acetate?
benzyl (2Z)-2-(carbamothioylhydrazinylidene)-2-[dimethyl(phenyl)silyl]acetate has a molecular weight of 371.54 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2Z)-2-(carbamothioylhydrazinylidene)-2-[dimethyl(phenyl)silyl]acetate is sourced from PubChem (CID 102400172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).