S-(3-trimethoxysilylpropyl) N-(3-triethoxysilylpropyl)carbamothioate

C16H37NO7SSi2 — CID 58004922

IUPACS-(3-trimethoxysilylpropyl) N-(3-triethoxysilylpropyl)carbamothioate
SMILESCCO[Si](CCCNC(=O)SCCC[Si](OC)(OC)OC)(OCC)OCC
InChIInChI=1S/C16H37NO7SSi2/c1-7-22-27(23-8-2,24-9-3)14-10-12-17-16(18)25-13-11-15-26(19-4,20-5)21-6/h7-15H2,1-6H3,(H,17,18)
InChIKeyWKRWRMCFYXMECD-UHFFFAOYSA-N
MW443.71 g/mol
LogP3.14
Rot. Bonds17

About S-(3-trimethoxysilylpropyl) N-(3-triethoxysilylpropyl)carbamothioate

S-(3-trimethoxysilylpropyl) N-(3-triethoxysilylpropyl)carbamothioate (PubChem CID 58004922) has the molecular formula C16H37NO7SSi2 and a molecular weight of 443.71 g/mol. Its IUPAC name is S-(3-trimethoxysilylpropyl) N-(3-triethoxysilylpropyl)carbamothioate.

Molecular Properties

Compound NameS-(3-trimethoxysilylpropyl) N-(3-triethoxysilylpropyl)carbamothioate
PubChem CID58004922
Molecular FormulaC16H37NO7SSi2
Molecular Weight443.71 g/mol
Exact Mass443.18
IUPAC NameS-(3-trimethoxysilylpropyl) N-(3-triethoxysilylpropyl)carbamothioate
SMILESCCO[Si](CCCNC(=O)SCCC[Si](OC)(OC)OC)(OCC)OCC
InChIInChI=1S/C16H37NO7SSi2/c1-7-22-27(23-8-2,24-9-3)14-10-12-17-16(18)25-13-11-15-26(19-4,20-5)21-6/h7-15H2,1-6H3,(H,17,18)
InChIKeyWKRWRMCFYXMECD-UHFFFAOYSA-N
XLogP3.14
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.71
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

S-(2-methoxyethyl) N-(3-trimethoxysilylpropyl)carbamothioate
CID 155628473
1-(3-triethoxysilylpropyl)-3-[6-(3-triethoxysilylpropylcarbamoylamino)hexyl]urea
CID 87657796
S-(3-triethoxysilylpropyl) pentanethioate
CID 86045286
silane;3-triethoxysilylpropylurea
CID 161180470
2-amino-N-(3-triethoxysilylpropyl)acetamide
CID 59561209
2-[methyl(3-triethoxysilylpropylcarbamoyl)amino]-N-(3-trimethoxysilylpropyl)acetamide
CID 10289103
N-(3-triethoxysilylpropyl)butanamide
CID 20829613
S-(3-triethoxysilylpropyl) tetradecanethioate
CID 22026178
S-(3-triethoxysilylpropyl) 2-bromo-2-methylpropanethioate
CID 59620759
octyl N-(3-triethoxysilylpropyl)carbamodithioate
CID 20568269
2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-N-(3-triethoxysilylpropyl)acetamide
CID 71617959
N,N'-bis(3-trimethoxysilylpropyl)oxamide
CID 122383973

Frequently Asked Questions

What is the IUPAC name of S-(3-trimethoxysilylpropyl) N-(3-triethoxysilylpropyl)carbamothioate?
The IUPAC name of S-(3-trimethoxysilylpropyl) N-(3-triethoxysilylpropyl)carbamothioate (CID 58004922) is S-(3-trimethoxysilylpropyl) N-(3-triethoxysilylpropyl)carbamothioate.
What is the SMILES notation for S-(3-trimethoxysilylpropyl) N-(3-triethoxysilylpropyl)carbamothioate?
The canonical SMILES for S-(3-trimethoxysilylpropyl) N-(3-triethoxysilylpropyl)carbamothioate is CCO[Si](CCCNC(=O)SCCC[Si](OC)(OC)OC)(OCC)OCC.
What is the InChIKey of S-(3-trimethoxysilylpropyl) N-(3-triethoxysilylpropyl)carbamothioate?
The InChIKey is WKRWRMCFYXMECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H37NO7SSi2/c1-7-22-27(23-8-2,24-9-3)14-10-12-17-16(18)25-13-11-15-26(19-4,20-5)21-6/h7-15H2,1-6H3,(H,17,18).
What are the key properties of S-(3-trimethoxysilylpropyl) N-(3-triethoxysilylpropyl)carbamothioate?
S-(3-trimethoxysilylpropyl) N-(3-triethoxysilylpropyl)carbamothioate has a molecular weight of 443.71 g/mol, XLogP of 3.14, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-trimethoxysilylpropyl) N-(3-triethoxysilylpropyl)carbamothioate is sourced from PubChem (CID 58004922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).