3-triethoxysilylpropyl N,N-dibenzylcarbamodithioate

C24H35NO3S2Si — CID 54497623

IUPAC3-triethoxysilylpropyl N,N-dibenzylcarbamodithioate
SMILESCCO[Si](CCCSC(=S)N(Cc1ccccc1)Cc1ccccc1)(OCC)OCC
InChIInChI=1S/C24H35NO3S2Si/c1-4-26-31(27-5-2,28-6-3)19-13-18-30-24(29)25(20-22-14-9-7-10-15-22)21-23-16-11-8-12-17-23/h7-12,14-17H,4-6,13,18-21H2,1-3H3
InChIKeyYAFSKGIMVMEKOE-UHFFFAOYSA-N
MW477.77 g/mol
LogP6.15
Rot. Bonds14

About 3-triethoxysilylpropyl N,N-dibenzylcarbamodithioate

3-triethoxysilylpropyl N,N-dibenzylcarbamodithioate (PubChem CID 54497623) has the molecular formula C24H35NO3S2Si and a molecular weight of 477.77 g/mol. Its IUPAC name is 3-triethoxysilylpropyl N,N-dibenzylcarbamodithioate.

Molecular Properties

Compound Name3-triethoxysilylpropyl N,N-dibenzylcarbamodithioate
PubChem CID54497623
Molecular FormulaC24H35NO3S2Si
Molecular Weight477.77 g/mol
Exact Mass477.18
IUPAC Name3-triethoxysilylpropyl N,N-dibenzylcarbamodithioate
SMILESCCO[Si](CCCSC(=S)N(Cc1ccccc1)Cc1ccccc1)(OCC)OCC
InChIInChI=1S/C24H35NO3S2Si/c1-4-26-31(27-5-2,28-6-3)19-13-18-30-24(29)25(20-22-14-9-7-10-15-22)21-23-16-11-8-12-17-23/h7-12,14-17H,4-6,13,18-21H2,1-3H3
InChIKeyYAFSKGIMVMEKOE-UHFFFAOYSA-N
XLogP6.15
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.77
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(3-triethoxysilylpropylsulfanylcarbonyl)benzoic acid
CID 87960766
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1,1-dibenzyl-3-(2-phenylsulfanylethyl)thiourea
CID 9053168
1-phenyl-N,N-bis(triethoxysilyl)methanamine
CID 100995082
diethyl 2-[phenyl(3-triethoxysilylpropylsulfanyl)methyl]propanedioate
CID 59305888
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CID 175303138
1-phenyl-N-(3-triethoxysilylpropyl)methanesulfonamide
CID 68511239
S-[3-[ethoxy(dimethyl)silyl]propyl] benzenecarbothioate
CID 59365618
S-(3-triethoxysilylpropyl) 2-bromo-2-methylpropanethioate
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toluene;3-triethoxysilylpropane-1-thiol
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CID 69261827

Frequently Asked Questions

What is the IUPAC name of 3-triethoxysilylpropyl N,N-dibenzylcarbamodithioate?
The IUPAC name of 3-triethoxysilylpropyl N,N-dibenzylcarbamodithioate (CID 54497623) is 3-triethoxysilylpropyl N,N-dibenzylcarbamodithioate.
What is the SMILES notation for 3-triethoxysilylpropyl N,N-dibenzylcarbamodithioate?
The canonical SMILES for 3-triethoxysilylpropyl N,N-dibenzylcarbamodithioate is CCO[Si](CCCSC(=S)N(Cc1ccccc1)Cc1ccccc1)(OCC)OCC.
What is the InChIKey of 3-triethoxysilylpropyl N,N-dibenzylcarbamodithioate?
The InChIKey is YAFSKGIMVMEKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO3S2Si/c1-4-26-31(27-5-2,28-6-3)19-13-18-30-24(29)25(20-22-14-9-7-10-15-22)21-23-16-11-8-12-17-23/h7-12,14-17H,4-6,13,18-21H2,1-3H3.
What are the key properties of 3-triethoxysilylpropyl N,N-dibenzylcarbamodithioate?
3-triethoxysilylpropyl N,N-dibenzylcarbamodithioate has a molecular weight of 477.77 g/mol, XLogP of 6.15, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-triethoxysilylpropyl N,N-dibenzylcarbamodithioate is sourced from PubChem (CID 54497623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).