5-(2-butoxyphenyl)-4-methyl-3H-1,3-thiazole-2-thione

C14H17NOS2 — CID 82161342

IUPAC5-(2-butoxyphenyl)-4-methyl-3H-1,3-thiazole-2-thione
SMILESCCCCOc1ccccc1-c1sc(=S)[nH]c1C
InChIInChI=1S/C14H17NOS2/c1-3-4-9-16-12-8-6-5-7-11(12)13-10(2)15-14(17)18-13/h5-8H,3-4,9H2,1-2H3,(H,15,17)
InChIKeyOHTSGPGKISDRPZ-UHFFFAOYSA-N
MW279.43 g/mol
LogP4.96
Rot. Bonds5

About 5-(2-butoxyphenyl)-4-methyl-3H-1,3-thiazole-2-thione

5-(2-butoxyphenyl)-4-methyl-3H-1,3-thiazole-2-thione (PubChem CID 82161342) has the molecular formula C14H17NOS2 and a molecular weight of 279.43 g/mol. Its IUPAC name is 5-(2-butoxyphenyl)-4-methyl-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-(2-butoxyphenyl)-4-methyl-3H-1,3-thiazole-2-thione
PubChem CID82161342
Molecular FormulaC14H17NOS2
Molecular Weight279.43 g/mol
Exact Mass279.08
IUPAC Name5-(2-butoxyphenyl)-4-methyl-3H-1,3-thiazole-2-thione
SMILESCCCCOc1ccccc1-c1sc(=S)[nH]c1C
InChIInChI=1S/C14H17NOS2/c1-3-4-9-16-12-8-6-5-7-11(12)13-10(2)15-14(17)18-13/h5-8H,3-4,9H2,1-2H3,(H,15,17)
InChIKeyOHTSGPGKISDRPZ-UHFFFAOYSA-N
XLogP4.96
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-butoxyphenyl)-4-methyl-3H-1,3-thiazole-2-thione?
The IUPAC name of 5-(2-butoxyphenyl)-4-methyl-3H-1,3-thiazole-2-thione (CID 82161342) is 5-(2-butoxyphenyl)-4-methyl-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 5-(2-butoxyphenyl)-4-methyl-3H-1,3-thiazole-2-thione?
The canonical SMILES for 5-(2-butoxyphenyl)-4-methyl-3H-1,3-thiazole-2-thione is CCCCOc1ccccc1-c1sc(=S)[nH]c1C.
What is the InChIKey of 5-(2-butoxyphenyl)-4-methyl-3H-1,3-thiazole-2-thione?
The InChIKey is OHTSGPGKISDRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS2/c1-3-4-9-16-12-8-6-5-7-11(12)13-10(2)15-14(17)18-13/h5-8H,3-4,9H2,1-2H3,(H,15,17).
What are the key properties of 5-(2-butoxyphenyl)-4-methyl-3H-1,3-thiazole-2-thione?
5-(2-butoxyphenyl)-4-methyl-3H-1,3-thiazole-2-thione has a molecular weight of 279.43 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-butoxyphenyl)-4-methyl-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 82161342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).