3-triethoxysilylpropyl N,N'-diphenylcarbamimidothioate

C22H32N2O3SSi — CID 91997824

IUPAC3-triethoxysilylpropyl N,N'-diphenylcarbamimidothioate
SMILESCCO[Si](CCCS/C(=N\c1ccccc1)Nc1ccccc1)(OCC)OCC
InChIInChI=1S/C22H32N2O3SSi/c1-4-25-29(26-5-2,27-6-3)19-13-18-28-22(23-20-14-9-7-10-15-20)24-21-16-11-8-12-17-21/h7-12,14-17H,4-6,13,18-19H2,1-3H3,(H,23,24)
InChIKeyVFLSUUHXXYWBPG-UHFFFAOYSA-N
MW432.66 g/mol
LogP5.96
Rot. Bonds12

About 3-triethoxysilylpropyl N,N'-diphenylcarbamimidothioate

3-triethoxysilylpropyl N,N'-diphenylcarbamimidothioate (PubChem CID 91997824) has the molecular formula C22H32N2O3SSi and a molecular weight of 432.66 g/mol. Its IUPAC name is 3-triethoxysilylpropyl N,N'-diphenylcarbamimidothioate.

Molecular Properties

Compound Name3-triethoxysilylpropyl N,N'-diphenylcarbamimidothioate
PubChem CID91997824
Molecular FormulaC22H32N2O3SSi
Molecular Weight432.66 g/mol
Exact Mass432.19
IUPAC Name3-triethoxysilylpropyl N,N'-diphenylcarbamimidothioate
SMILESCCO[Si](CCCS/C(=N\c1ccccc1)Nc1ccccc1)(OCC)OCC
InChIInChI=1S/C22H32N2O3SSi/c1-4-25-29(26-5-2,27-6-3)19-13-18-28-22(23-20-14-9-7-10-15-20)24-21-16-11-8-12-17-21/h7-12,14-17H,4-6,13,18-19H2,1-3H3,(H,23,24)
InChIKeyVFLSUUHXXYWBPG-UHFFFAOYSA-N
XLogP5.96
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.66
LogP ≤ 55.96
H-Bond Donors ≤ 51
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-triethoxysilylpropylsulfanyl)propyl]aniline
CID 175770295
N-phenyl-4-triethoxysilylbutanamide
CID 150591248
2-(3-triethoxysilylpropylsulfanylcarbonyl)benzoic acid
CID 87960766
[(E)-prop-1-enyl] N,N'-diphenylcarbamimidothioate
CID 6382718
N'-(4-phenyldiazenylphenyl)-N-(3-triethoxysilylpropyl)pentanediamide
CID 102049363
triethoxy(3-isocyanatopropyl)silane;N-(3-trimethoxysilylpropyl)aniline
CID 159457965
diethyl 2-[phenyl(3-triethoxysilylpropylsulfanyl)methyl]propanedioate
CID 59305888
N-[3-[[3-anilinopropyl-[3-anilinopropyl-[3-anilinopropyl-[3-anilinopropyl-[3-anilinopropyl-[3-anilinopropyl-[3-anilinopropyl(diethoxy)silyl]oxy-ethoxysilyl]oxy-ethoxysilyl]oxy-ethoxysilyl]oxy-ethoxysilyl]oxy-ethoxysilyl]oxy-ethoxysilyl]oxy-diethoxysilyl]propyl]aniline
CID 171623543
S-[3-[ethoxy(dimethyl)silyl]propyl] benzenecarbothioate
CID 59365618
methyl-[methylamino(3-triethoxysilylpropylsulfanyl)methylidene]azanium
CID 101159909
dimethylgallane;N,N'-diphenylethanimidamide
CID 173308791
tert-butyl 3-benzyl-4-oxo-4-(3-triethoxysilylpropylsulfanyl)butanoate
CID 162074033

Frequently Asked Questions

What is the IUPAC name of 3-triethoxysilylpropyl N,N'-diphenylcarbamimidothioate?
The IUPAC name of 3-triethoxysilylpropyl N,N'-diphenylcarbamimidothioate (CID 91997824) is 3-triethoxysilylpropyl N,N'-diphenylcarbamimidothioate.
What is the SMILES notation for 3-triethoxysilylpropyl N,N'-diphenylcarbamimidothioate?
The canonical SMILES for 3-triethoxysilylpropyl N,N'-diphenylcarbamimidothioate is CCO[Si](CCCS/C(=N\c1ccccc1)Nc1ccccc1)(OCC)OCC.
What is the InChIKey of 3-triethoxysilylpropyl N,N'-diphenylcarbamimidothioate?
The InChIKey is VFLSUUHXXYWBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3SSi/c1-4-25-29(26-5-2,27-6-3)19-13-18-28-22(23-20-14-9-7-10-15-20)24-21-16-11-8-12-17-21/h7-12,14-17H,4-6,13,18-19H2,1-3H3,(H,23,24).
What are the key properties of 3-triethoxysilylpropyl N,N'-diphenylcarbamimidothioate?
3-triethoxysilylpropyl N,N'-diphenylcarbamimidothioate has a molecular weight of 432.66 g/mol, XLogP of 5.96, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-triethoxysilylpropyl N,N'-diphenylcarbamimidothioate is sourced from PubChem (CID 91997824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).