5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinane-2-thione

C12H16N2OS2 — CID 54089668

IUPAC5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinane-2-thione
SMILESCOc1ccc(CSC2CNC(=S)NC2)cc1
InChIInChI=1S/C12H16N2OS2/c1-15-10-4-2-9(3-5-10)8-17-11-6-13-12(16)14-7-11/h2-5,11H,6-8H2,1H3,(H2,13,14,16)
InChIKeyMSYRIROIJIHCTK-UHFFFAOYSA-N
MW268.41 g/mol
LogP1.77
Rot. Bonds4

About 5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinane-2-thione

5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinane-2-thione (PubChem CID 54089668) has the molecular formula C12H16N2OS2 and a molecular weight of 268.41 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinane-2-thione.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinane-2-thione
PubChem CID54089668
Molecular FormulaC12H16N2OS2
Molecular Weight268.41 g/mol
Exact Mass268.07
IUPAC Name5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinane-2-thione
SMILESCOc1ccc(CSC2CNC(=S)NC2)cc1
InChIInChI=1S/C12H16N2OS2/c1-15-10-4-2-9(3-5-10)8-17-11-6-13-12(16)14-7-11/h2-5,11H,6-8H2,1H3,(H2,13,14,16)
InChIKeyMSYRIROIJIHCTK-UHFFFAOYSA-N
XLogP1.77
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.41
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinane-2-thione?
The IUPAC name of 5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinane-2-thione (CID 54089668) is 5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinane-2-thione.
What is the SMILES notation for 5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinane-2-thione?
The canonical SMILES for 5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinane-2-thione is COc1ccc(CSC2CNC(=S)NC2)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinane-2-thione?
The InChIKey is MSYRIROIJIHCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS2/c1-15-10-4-2-9(3-5-10)8-17-11-6-13-12(16)14-7-11/h2-5,11H,6-8H2,1H3,(H2,13,14,16).
What are the key properties of 5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinane-2-thione?
5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinane-2-thione has a molecular weight of 268.41 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinane-2-thione is sourced from PubChem (CID 54089668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).