1-butyl-5-[(4-methoxyphenyl)methyl]-1,3,5-triazinane-2-thione

C15H23N3OS — CID 16764056

IUPAC1-butyl-5-[(4-methoxyphenyl)methyl]-1,3,5-triazinane-2-thione
SMILESCCCCN1CN(Cc2ccc(OC)cc2)CNC1=S
InChIInChI=1S/C15H23N3OS/c1-3-4-9-18-12-17(11-16-15(18)20)10-13-5-7-14(19-2)8-6-13/h5-8H,3-4,9-12H2,1-2H3,(H,16,20)
InChIKeyLFAZUFQCDWLLMV-UHFFFAOYSA-N
MW293.44 g/mol
LogP2.40
Rot. Bonds6

About 1-butyl-5-[(4-methoxyphenyl)methyl]-1,3,5-triazinane-2-thione

1-butyl-5-[(4-methoxyphenyl)methyl]-1,3,5-triazinane-2-thione (PubChem CID 16764056) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 1-butyl-5-[(4-methoxyphenyl)methyl]-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name1-butyl-5-[(4-methoxyphenyl)methyl]-1,3,5-triazinane-2-thione
PubChem CID16764056
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name1-butyl-5-[(4-methoxyphenyl)methyl]-1,3,5-triazinane-2-thione
SMILESCCCCN1CN(Cc2ccc(OC)cc2)CNC1=S
InChIInChI=1S/C15H23N3OS/c1-3-4-9-18-12-17(11-16-15(18)20)10-13-5-7-14(19-2)8-6-13/h5-8H,3-4,9-12H2,1-2H3,(H,16,20)
InChIKeyLFAZUFQCDWLLMV-UHFFFAOYSA-N
XLogP2.40
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 52.40
H-Bond Donors ≤ 51
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 1-butyl-5-[(4-methoxyphenyl)methyl]-1,3,5-triazinane-2-thione?
The IUPAC name of 1-butyl-5-[(4-methoxyphenyl)methyl]-1,3,5-triazinane-2-thione (CID 16764056) is 1-butyl-5-[(4-methoxyphenyl)methyl]-1,3,5-triazinane-2-thione.
What is the SMILES notation for 1-butyl-5-[(4-methoxyphenyl)methyl]-1,3,5-triazinane-2-thione?
The canonical SMILES for 1-butyl-5-[(4-methoxyphenyl)methyl]-1,3,5-triazinane-2-thione is CCCCN1CN(Cc2ccc(OC)cc2)CNC1=S.
What is the InChIKey of 1-butyl-5-[(4-methoxyphenyl)methyl]-1,3,5-triazinane-2-thione?
The InChIKey is LFAZUFQCDWLLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-3-4-9-18-12-17(11-16-15(18)20)10-13-5-7-14(19-2)8-6-13/h5-8H,3-4,9-12H2,1-2H3,(H,16,20).
What are the key properties of 1-butyl-5-[(4-methoxyphenyl)methyl]-1,3,5-triazinane-2-thione?
1-butyl-5-[(4-methoxyphenyl)methyl]-1,3,5-triazinane-2-thione has a molecular weight of 293.44 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[(4-methoxyphenyl)methyl]-1,3,5-triazinane-2-thione is sourced from PubChem (CID 16764056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).