4-(2-methoxy-3,4,6-trimethylphenyl)-3H-1,3-thiazole-2-thione

C13H15NOS2 — CID 116966067

IUPAC4-(2-methoxy-3,4,6-trimethylphenyl)-3H-1,3-thiazole-2-thione
SMILESCOc1c(C)c(C)cc(C)c1-c1csc(=S)[nH]1
InChIInChI=1S/C13H15NOS2/c1-7-5-8(2)11(12(15-4)9(7)3)10-6-17-13(16)14-10/h5-6H,1-4H3,(H,14,16)
InChIKeyOTQHUCLBKRCAAP-UHFFFAOYSA-N
MW265.40 g/mol
LogP4.41
Rot. Bonds2

About 4-(2-methoxy-3,4,6-trimethylphenyl)-3H-1,3-thiazole-2-thione

4-(2-methoxy-3,4,6-trimethylphenyl)-3H-1,3-thiazole-2-thione (PubChem CID 116966067) has the molecular formula C13H15NOS2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 4-(2-methoxy-3,4,6-trimethylphenyl)-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-(2-methoxy-3,4,6-trimethylphenyl)-3H-1,3-thiazole-2-thione
PubChem CID116966067
Molecular FormulaC13H15NOS2
Molecular Weight265.40 g/mol
Exact Mass265.06
IUPAC Name4-(2-methoxy-3,4,6-trimethylphenyl)-3H-1,3-thiazole-2-thione
SMILESCOc1c(C)c(C)cc(C)c1-c1csc(=S)[nH]1
InChIInChI=1S/C13H15NOS2/c1-7-5-8(2)11(12(15-4)9(7)3)10-6-17-13(16)14-10/h5-6H,1-4H3,(H,14,16)
InChIKeyOTQHUCLBKRCAAP-UHFFFAOYSA-N
XLogP4.41
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 54.41
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 4-(2-methoxy-3,4,6-trimethylphenyl)-3H-1,3-thiazole-2-thione?
The IUPAC name of 4-(2-methoxy-3,4,6-trimethylphenyl)-3H-1,3-thiazole-2-thione (CID 116966067) is 4-(2-methoxy-3,4,6-trimethylphenyl)-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 4-(2-methoxy-3,4,6-trimethylphenyl)-3H-1,3-thiazole-2-thione?
The canonical SMILES for 4-(2-methoxy-3,4,6-trimethylphenyl)-3H-1,3-thiazole-2-thione is COc1c(C)c(C)cc(C)c1-c1csc(=S)[nH]1.
What is the InChIKey of 4-(2-methoxy-3,4,6-trimethylphenyl)-3H-1,3-thiazole-2-thione?
The InChIKey is OTQHUCLBKRCAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS2/c1-7-5-8(2)11(12(15-4)9(7)3)10-6-17-13(16)14-10/h5-6H,1-4H3,(H,14,16).
What are the key properties of 4-(2-methoxy-3,4,6-trimethylphenyl)-3H-1,3-thiazole-2-thione?
4-(2-methoxy-3,4,6-trimethylphenyl)-3H-1,3-thiazole-2-thione has a molecular weight of 265.40 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-3,4,6-trimethylphenyl)-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 116966067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).