2-(4-tert-butylphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione

C14H17N3OS — CID 106516642

IUPAC2-(4-tert-butylphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione
SMILESCOc1nc(=S)nc(-c2ccc(C(C)(C)C)cc2)[nH]1
InChIInChI=1S/C14H17N3OS/c1-14(2,3)10-7-5-9(6-8-10)11-15-12(18-4)17-13(19)16-11/h5-8H,1-4H3,(H,15,16,17,19)
InChIKeyUDIAZSFSERDJPQ-UHFFFAOYSA-N
MW275.38 g/mol
LogP3.51
Rot. Bonds2

About 2-(4-tert-butylphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione

2-(4-tert-butylphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione (PubChem CID 106516642) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione
PubChem CID106516642
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name2-(4-tert-butylphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione
SMILESCOc1nc(=S)nc(-c2ccc(C(C)(C)C)cc2)[nH]1
InChIInChI=1S/C14H17N3OS/c1-14(2,3)10-7-5-9(6-8-10)11-15-12(18-4)17-13(19)16-11/h5-8H,1-4H3,(H,15,16,17,19)
InChIKeyUDIAZSFSERDJPQ-UHFFFAOYSA-N
XLogP3.51
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(4-tert-butylphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione?
The IUPAC name of 2-(4-tert-butylphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione (CID 106516642) is 2-(4-tert-butylphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione.
What is the SMILES notation for 2-(4-tert-butylphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione?
The canonical SMILES for 2-(4-tert-butylphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione is COc1nc(=S)nc(-c2ccc(C(C)(C)C)cc2)[nH]1.
What is the InChIKey of 2-(4-tert-butylphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione?
The InChIKey is UDIAZSFSERDJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-14(2,3)10-7-5-9(6-8-10)11-15-12(18-4)17-13(19)16-11/h5-8H,1-4H3,(H,15,16,17,19).
What are the key properties of 2-(4-tert-butylphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione?
2-(4-tert-butylphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione has a molecular weight of 275.38 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione is sourced from PubChem (CID 106516642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).