4-(4-methoxyphenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazole-2-thione

C16H14N2OS2 — CID 118668150

IUPAC4-(4-methoxyphenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazole-2-thione
SMILESCOc1ccc(-c2csc(=S)n2Cc2cccnc2)cc1
InChIInChI=1S/C16H14N2OS2/c1-19-14-6-4-13(5-7-14)15-11-21-16(20)18(15)10-12-3-2-8-17-9-12/h2-9,11H,10H2,1H3
InChIKeyUIYLLNYPLFGXJD-UHFFFAOYSA-N
MW314.44 g/mol
LogP4.40
Rot. Bonds4

About 4-(4-methoxyphenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazole-2-thione

4-(4-methoxyphenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazole-2-thione (PubChem CID 118668150) has the molecular formula C16H14N2OS2 and a molecular weight of 314.44 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazole-2-thione
PubChem CID118668150
Molecular FormulaC16H14N2OS2
Molecular Weight314.44 g/mol
Exact Mass314.05
IUPAC Name4-(4-methoxyphenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazole-2-thione
SMILESCOc1ccc(-c2csc(=S)n2Cc2cccnc2)cc1
InChIInChI=1S/C16H14N2OS2/c1-19-14-6-4-13(5-7-14)15-11-21-16(20)18(15)10-12-3-2-8-17-9-12/h2-9,11H,10H2,1H3
InChIKeyUIYLLNYPLFGXJD-UHFFFAOYSA-N
XLogP4.40
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazole-2-thione?
The IUPAC name of 4-(4-methoxyphenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazole-2-thione (CID 118668150) is 4-(4-methoxyphenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazole-2-thione.
What is the SMILES notation for 4-(4-methoxyphenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazole-2-thione?
The canonical SMILES for 4-(4-methoxyphenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazole-2-thione is COc1ccc(-c2csc(=S)n2Cc2cccnc2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazole-2-thione?
The InChIKey is UIYLLNYPLFGXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS2/c1-19-14-6-4-13(5-7-14)15-11-21-16(20)18(15)10-12-3-2-8-17-9-12/h2-9,11H,10H2,1H3.
What are the key properties of 4-(4-methoxyphenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazole-2-thione?
4-(4-methoxyphenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazole-2-thione has a molecular weight of 314.44 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazole-2-thione is sourced from PubChem (CID 118668150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).