4-(4-fluorophenyl)-5-(4-methylphenyl)-3H-1,3-thiazole-2-thione

C16H12FNS2 — CID 21409016

IUPAC4-(4-fluorophenyl)-5-(4-methylphenyl)-3H-1,3-thiazole-2-thione
SMILESCc1ccc(-c2sc(=S)[nH]c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C16H12FNS2/c1-10-2-4-12(5-3-10)15-14(18-16(19)20-15)11-6-8-13(17)9-7-11/h2-9H,1H3,(H,18,19)
InChIKeyODSKVQRGLATIHQ-UHFFFAOYSA-N
MW301.41 g/mol
LogP5.59
Rot. Bonds2

About 4-(4-fluorophenyl)-5-(4-methylphenyl)-3H-1,3-thiazole-2-thione

4-(4-fluorophenyl)-5-(4-methylphenyl)-3H-1,3-thiazole-2-thione (PubChem CID 21409016) has the molecular formula C16H12FNS2 and a molecular weight of 301.41 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-5-(4-methylphenyl)-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-(4-fluorophenyl)-5-(4-methylphenyl)-3H-1,3-thiazole-2-thione
PubChem CID21409016
Molecular FormulaC16H12FNS2
Molecular Weight301.41 g/mol
Exact Mass301.04
IUPAC Name4-(4-fluorophenyl)-5-(4-methylphenyl)-3H-1,3-thiazole-2-thione
SMILESCc1ccc(-c2sc(=S)[nH]c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C16H12FNS2/c1-10-2-4-12(5-3-10)15-14(18-16(19)20-15)11-6-8-13(17)9-7-11/h2-9H,1H3,(H,18,19)
InChIKeyODSKVQRGLATIHQ-UHFFFAOYSA-N
XLogP5.59
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.41
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-fluorophenyl)-5-(4-methylphenyl)-3H-1,3-thiazole-2-thione?
The IUPAC name of 4-(4-fluorophenyl)-5-(4-methylphenyl)-3H-1,3-thiazole-2-thione (CID 21409016) is 4-(4-fluorophenyl)-5-(4-methylphenyl)-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 4-(4-fluorophenyl)-5-(4-methylphenyl)-3H-1,3-thiazole-2-thione?
The canonical SMILES for 4-(4-fluorophenyl)-5-(4-methylphenyl)-3H-1,3-thiazole-2-thione is Cc1ccc(-c2sc(=S)[nH]c2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-5-(4-methylphenyl)-3H-1,3-thiazole-2-thione?
The InChIKey is ODSKVQRGLATIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNS2/c1-10-2-4-12(5-3-10)15-14(18-16(19)20-15)11-6-8-13(17)9-7-11/h2-9H,1H3,(H,18,19).
What are the key properties of 4-(4-fluorophenyl)-5-(4-methylphenyl)-3H-1,3-thiazole-2-thione?
4-(4-fluorophenyl)-5-(4-methylphenyl)-3H-1,3-thiazole-2-thione has a molecular weight of 301.41 g/mol, XLogP of 5.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-5-(4-methylphenyl)-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 21409016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).