N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]pentanethioamide

C14H28N2O3SSi — CID 165342531

IUPACN-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]pentanethioamide
SMILESCCCCC(=S)NCCC[Si]12OCCN(CCO1)CCO2
InChIInChI=1S/C14H28N2O3SSi/c1-2-3-5-14(20)15-6-4-13-21-17-10-7-16(8-11-18-21)9-12-19-21/h2-13H2,1H3,(H,15,20)
InChIKeyLRWQRCACENTONY-UHFFFAOYSA-N
MW332.54 g/mol
LogP1.80
Rot. Bonds7

About N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]pentanethioamide

N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]pentanethioamide (PubChem CID 165342531) has the molecular formula C14H28N2O3SSi and a molecular weight of 332.54 g/mol. Its IUPAC name is N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]pentanethioamide.

Molecular Properties

Compound NameN-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]pentanethioamide
PubChem CID165342531
Molecular FormulaC14H28N2O3SSi
Molecular Weight332.54 g/mol
Exact Mass332.16
IUPAC NameN-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]pentanethioamide
SMILESCCCCC(=S)NCCC[Si]12OCCN(CCO1)CCO2
InChIInChI=1S/C14H28N2O3SSi/c1-2-3-5-14(20)15-6-4-13-21-17-10-7-16(8-11-18-21)9-12-19-21/h2-13H2,1H3,(H,15,20)
InChIKeyLRWQRCACENTONY-UHFFFAOYSA-N
XLogP1.80
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.54
LogP ≤ 51.80
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]pentanethioamide?
The IUPAC name of N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]pentanethioamide (CID 165342531) is N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]pentanethioamide.
What is the SMILES notation for N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]pentanethioamide?
The canonical SMILES for N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]pentanethioamide is CCCCC(=S)NCCC[Si]12OCCN(CCO1)CCO2.
What is the InChIKey of N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]pentanethioamide?
The InChIKey is LRWQRCACENTONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3SSi/c1-2-3-5-14(20)15-6-4-13-21-17-10-7-16(8-11-18-21)9-12-19-21/h2-13H2,1H3,(H,15,20).
What are the key properties of N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]pentanethioamide?
N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]pentanethioamide has a molecular weight of 332.54 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]pentanethioamide is sourced from PubChem (CID 165342531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).