5-(4-phenoxybutyl)-1,3-diazinane-2-thione

C14H20N2OS — CID 10858358

IUPAC5-(4-phenoxybutyl)-1,3-diazinane-2-thione
SMILESS=C1NCC(CCCCOc2ccccc2)CN1
InChIInChI=1S/C14H20N2OS/c18-14-15-10-12(11-16-14)6-4-5-9-17-13-7-2-1-3-8-13/h1-3,7-8,12H,4-6,9-11H2,(H2,15,16,18)
InChIKeyKNIOTNVKXMIVGB-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.33
Rot. Bonds6

About 5-(4-phenoxybutyl)-1,3-diazinane-2-thione

5-(4-phenoxybutyl)-1,3-diazinane-2-thione (PubChem CID 10858358) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 5-(4-phenoxybutyl)-1,3-diazinane-2-thione.

Molecular Properties

Compound Name5-(4-phenoxybutyl)-1,3-diazinane-2-thione
PubChem CID10858358
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name5-(4-phenoxybutyl)-1,3-diazinane-2-thione
SMILESS=C1NCC(CCCCOc2ccccc2)CN1
InChIInChI=1S/C14H20N2OS/c18-14-15-10-12(11-16-14)6-4-5-9-17-13-7-2-1-3-8-13/h1-3,7-8,12H,4-6,9-11H2,(H2,15,16,18)
InChIKeyKNIOTNVKXMIVGB-UHFFFAOYSA-N
XLogP2.33
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-(3-phenoxypropyl)oxirane
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4-methyl-3-(3-phenoxypropoxy)piperidine
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3-(3-phenoxypropoxy)pyridine
CID 86195847
(5-bromo-5-cyclopropylpentoxy)benzene
CID 63470935
3-(3-phenoxypropylsulfonylmethyl)azetidine
CID 81198246
3-[2-(azetidin-3-yl)ethoxy]pyridine
CID 107391839

Frequently Asked Questions

What is the IUPAC name of 5-(4-phenoxybutyl)-1,3-diazinane-2-thione?
The IUPAC name of 5-(4-phenoxybutyl)-1,3-diazinane-2-thione (CID 10858358) is 5-(4-phenoxybutyl)-1,3-diazinane-2-thione.
What is the SMILES notation for 5-(4-phenoxybutyl)-1,3-diazinane-2-thione?
The canonical SMILES for 5-(4-phenoxybutyl)-1,3-diazinane-2-thione is S=C1NCC(CCCCOc2ccccc2)CN1.
What is the InChIKey of 5-(4-phenoxybutyl)-1,3-diazinane-2-thione?
The InChIKey is KNIOTNVKXMIVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c18-14-15-10-12(11-16-14)6-4-5-9-17-13-7-2-1-3-8-13/h1-3,7-8,12H,4-6,9-11H2,(H2,15,16,18).
What are the key properties of 5-(4-phenoxybutyl)-1,3-diazinane-2-thione?
5-(4-phenoxybutyl)-1,3-diazinane-2-thione has a molecular weight of 264.39 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenoxybutyl)-1,3-diazinane-2-thione is sourced from PubChem (CID 10858358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).