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

C15H9ClFNS2 — CID 21408390

IUPAC4-(4-chlorophenyl)-5-(4-fluorophenyl)-3H-1,3-thiazole-2-thione
SMILESFc1ccc(-c2sc(=S)[nH]c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H9ClFNS2/c16-11-5-1-9(2-6-11)13-14(20-15(19)18-13)10-3-7-12(17)8-4-10/h1-8H,(H,18,19)
InChIKeyBPUHMVNECULOGH-UHFFFAOYSA-N
MW321.83 g/mol
LogP5.93
Rot. Bonds2

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

4-(4-chlorophenyl)-5-(4-fluorophenyl)-3H-1,3-thiazole-2-thione (PubChem CID 21408390) has the molecular formula C15H9ClFNS2 and a molecular weight of 321.83 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-(4-fluorophenyl)-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-(4-fluorophenyl)-3H-1,3-thiazole-2-thione
PubChem CID21408390
Molecular FormulaC15H9ClFNS2
Molecular Weight321.83 g/mol
Exact Mass320.98
IUPAC Name4-(4-chlorophenyl)-5-(4-fluorophenyl)-3H-1,3-thiazole-2-thione
SMILESFc1ccc(-c2sc(=S)[nH]c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H9ClFNS2/c16-11-5-1-9(2-6-11)13-14(20-15(19)18-13)10-3-7-12(17)8-4-10/h1-8H,(H,18,19)
InChIKeyBPUHMVNECULOGH-UHFFFAOYSA-N
XLogP5.93
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.83
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Chlorophenyl)-1,3-thiazole-2-thiol
CID 3720080
Carbamic acid, benzyldithio-, p-chlorobenzyl ester
CID 3032777
4,5-Bis(4-chlorophenyl)-2-mercaptoimidazole
CID 4004523
4-(4-Chlorophenyl)-5-phenyl-1,3-dihydroimidazole-2-thione
CID 13508055
4,5-Diphenyl-2-mercaptothiazole
CID 3366532
(4-chlorophenyl)methyl N-(3-fluorophenyl)carbamodithioate
CID 3337419
(4-chlorophenyl)methyl N-(4-fluoro-3-methylphenyl)carbamodithioate
CID 3467890
(4-chlorophenyl)methyl N-(2,4-difluorophenyl)carbamodithioate
CID 3878425
(4-chlorophenyl)methyl N-(3,4-difluorophenyl)carbamodithioate
CID 3248222
5-(2-chloroethyl)-4-(4-fluorophenyl)-3H-1,3-thiazole-2-thione
CID 21394606
4,5-bis(4-fluorophenyl)-3H-1,3-thiazole-2-thione
CID 21408423
5-(4-chlorophenyl)-4-(4-fluorophenyl)-3H-1,3-thiazole-2-thione
CID 21408471

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-5-(4-fluorophenyl)-3H-1,3-thiazole-2-thione?
The IUPAC name of 4-(4-chlorophenyl)-5-(4-fluorophenyl)-3H-1,3-thiazole-2-thione (CID 21408390) is 4-(4-chlorophenyl)-5-(4-fluorophenyl)-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-5-(4-fluorophenyl)-3H-1,3-thiazole-2-thione?
The canonical SMILES for 4-(4-chlorophenyl)-5-(4-fluorophenyl)-3H-1,3-thiazole-2-thione is Fc1ccc(-c2sc(=S)[nH]c2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-5-(4-fluorophenyl)-3H-1,3-thiazole-2-thione?
The InChIKey is BPUHMVNECULOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFNS2/c16-11-5-1-9(2-6-11)13-14(20-15(19)18-13)10-3-7-12(17)8-4-10/h1-8H,(H,18,19).
What are the key properties of 4-(4-chlorophenyl)-5-(4-fluorophenyl)-3H-1,3-thiazole-2-thione?
4-(4-chlorophenyl)-5-(4-fluorophenyl)-3H-1,3-thiazole-2-thione has a molecular weight of 321.83 g/mol, XLogP of 5.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-(4-fluorophenyl)-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 21408390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).