3-benzyl-4-(2-methoxy-5-methylphenyl)-1,3-thiazole-2-thione

C18H17NOS2 — CID 130209668

IUPAC3-benzyl-4-(2-methoxy-5-methylphenyl)-1,3-thiazole-2-thione
SMILESCOc1ccc(C)cc1-c1csc(=S)n1Cc1ccccc1
InChIInChI=1S/C18H17NOS2/c1-13-8-9-17(20-2)15(10-13)16-12-22-18(21)19(16)11-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3
InChIKeyTWEVJXPZAXIWTA-UHFFFAOYSA-N
MW327.47 g/mol
LogP5.31
Rot. Bonds4

About 3-benzyl-4-(2-methoxy-5-methylphenyl)-1,3-thiazole-2-thione

3-benzyl-4-(2-methoxy-5-methylphenyl)-1,3-thiazole-2-thione (PubChem CID 130209668) has the molecular formula C18H17NOS2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 3-benzyl-4-(2-methoxy-5-methylphenyl)-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-benzyl-4-(2-methoxy-5-methylphenyl)-1,3-thiazole-2-thione
PubChem CID130209668
Molecular FormulaC18H17NOS2
Molecular Weight327.47 g/mol
Exact Mass327.08
IUPAC Name3-benzyl-4-(2-methoxy-5-methylphenyl)-1,3-thiazole-2-thione
SMILESCOc1ccc(C)cc1-c1csc(=S)n1Cc1ccccc1
InChIInChI=1S/C18H17NOS2/c1-13-8-9-17(20-2)15(10-13)16-12-22-18(21)19(16)11-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3
InChIKeyTWEVJXPZAXIWTA-UHFFFAOYSA-N
XLogP5.31
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-4-phenyl-1,3-thiazole-2-thione
CID 4601338
3-benzyl-4-methyl-1,3-thiazole-2-thione
CID 12658730
3-[(4-aminophenyl)methyl]-4-(2-methoxyphenyl)-1,3-thiazol-2-one
CID 92936578
2-(2-methoxy-5-methylphenyl)-4-phenyl-1,3-thiazole
CID 142708637
5-hydroxy-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2-thione;5-hydroxy-5-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2-thione;4-(2-methoxy-4-methylphenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazole-2-thione;1-propyl-5-pyridin-3-yl-3H-pyrrole-2-thione
CID 161294057
4-(2-methoxy-5-methylphenyl)-3-methyl-1H-imidazole-2-thione
CID 130209666
3-benzyl-N-(4-methoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-imine;hydrobromide
CID 163332770
1-benzyl-2-chloro-3-methoxy-5-phenylpyrrole
CID 174510723
4-(2-chloroethyl)-2-(2-methoxy-5-methylphenyl)-1,3-thiazole
CID 116888989
3-benzyl-6-methyl-1,3-benzothiazol-2-one
CID 54248181
5-(2-methoxy-5-methylphenyl)-1-methylpyrrole-2-carboxylic acid
CID 82085728
1-methoxy-2-[2-methoxy-3-(2-methoxy-5-methylphenyl)phenyl]-4-methylbenzene
CID 13360661

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-(2-methoxy-5-methylphenyl)-1,3-thiazole-2-thione?
The IUPAC name of 3-benzyl-4-(2-methoxy-5-methylphenyl)-1,3-thiazole-2-thione (CID 130209668) is 3-benzyl-4-(2-methoxy-5-methylphenyl)-1,3-thiazole-2-thione.
What is the SMILES notation for 3-benzyl-4-(2-methoxy-5-methylphenyl)-1,3-thiazole-2-thione?
The canonical SMILES for 3-benzyl-4-(2-methoxy-5-methylphenyl)-1,3-thiazole-2-thione is COc1ccc(C)cc1-c1csc(=S)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-4-(2-methoxy-5-methylphenyl)-1,3-thiazole-2-thione?
The InChIKey is TWEVJXPZAXIWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NOS2/c1-13-8-9-17(20-2)15(10-13)16-12-22-18(21)19(16)11-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3.
What are the key properties of 3-benzyl-4-(2-methoxy-5-methylphenyl)-1,3-thiazole-2-thione?
3-benzyl-4-(2-methoxy-5-methylphenyl)-1,3-thiazole-2-thione has a molecular weight of 327.47 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(2-methoxy-5-methylphenyl)-1,3-thiazole-2-thione is sourced from PubChem (CID 130209668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).