4-(4-cyclopentyloxyphenyl)-3H-1,3-thiazole-2-thione

C14H15NOS2 — CID 82307143

IUPAC4-(4-cyclopentyloxyphenyl)-3H-1,3-thiazole-2-thione
SMILESS=c1[nH]c(-c2ccc(OC3CCCC3)cc2)cs1
InChIInChI=1S/C14H15NOS2/c17-14-15-13(9-18-14)10-5-7-12(8-6-10)16-11-3-1-2-4-11/h5-9,11H,1-4H2,(H,15,17)
InChIKeyBCENLOHPXDTVTO-UHFFFAOYSA-N
MW277.41 g/mol
LogP4.79
Rot. Bonds3

About 4-(4-cyclopentyloxyphenyl)-3H-1,3-thiazole-2-thione

4-(4-cyclopentyloxyphenyl)-3H-1,3-thiazole-2-thione (PubChem CID 82307143) has the molecular formula C14H15NOS2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 4-(4-cyclopentyloxyphenyl)-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-(4-cyclopentyloxyphenyl)-3H-1,3-thiazole-2-thione
PubChem CID82307143
Molecular FormulaC14H15NOS2
Molecular Weight277.41 g/mol
Exact Mass277.06
IUPAC Name4-(4-cyclopentyloxyphenyl)-3H-1,3-thiazole-2-thione
SMILESS=c1[nH]c(-c2ccc(OC3CCCC3)cc2)cs1
InChIInChI=1S/C14H15NOS2/c17-14-15-13(9-18-14)10-5-7-12(8-6-10)16-11-3-1-2-4-11/h5-9,11H,1-4H2,(H,15,17)
InChIKeyBCENLOHPXDTVTO-UHFFFAOYSA-N
XLogP4.79
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.79
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-(4-cyclopentyloxyphenyl)-3H-1,3-thiazole-2-thione?
The IUPAC name of 4-(4-cyclopentyloxyphenyl)-3H-1,3-thiazole-2-thione (CID 82307143) is 4-(4-cyclopentyloxyphenyl)-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 4-(4-cyclopentyloxyphenyl)-3H-1,3-thiazole-2-thione?
The canonical SMILES for 4-(4-cyclopentyloxyphenyl)-3H-1,3-thiazole-2-thione is S=c1[nH]c(-c2ccc(OC3CCCC3)cc2)cs1.
What is the InChIKey of 4-(4-cyclopentyloxyphenyl)-3H-1,3-thiazole-2-thione?
The InChIKey is BCENLOHPXDTVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NOS2/c17-14-15-13(9-18-14)10-5-7-12(8-6-10)16-11-3-1-2-4-11/h5-9,11H,1-4H2,(H,15,17).
What are the key properties of 4-(4-cyclopentyloxyphenyl)-3H-1,3-thiazole-2-thione?
4-(4-cyclopentyloxyphenyl)-3H-1,3-thiazole-2-thione has a molecular weight of 277.41 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopentyloxyphenyl)-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 82307143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).