5-(2-chloroethyl)-4-(4-fluorophenyl)-3-methyl-1,3-thiazole-2-thione

C12H11ClFNS2 — CID 21394607

IUPAC5-(2-chloroethyl)-4-(4-fluorophenyl)-3-methyl-1,3-thiazole-2-thione
SMILESCn1c(-c2ccc(F)cc2)c(CCCl)sc1=S
InChIInChI=1S/C12H11ClFNS2/c1-15-11(8-2-4-9(14)5-3-8)10(6-7-13)17-12(15)16/h2-5H,6-7H2,1H3
InChIKeySNQRVRGWUAFQBJ-UHFFFAOYSA-N
MW287.81 g/mol
LogP4.40
Rot. Bonds3

About 5-(2-chloroethyl)-4-(4-fluorophenyl)-3-methyl-1,3-thiazole-2-thione

5-(2-chloroethyl)-4-(4-fluorophenyl)-3-methyl-1,3-thiazole-2-thione (PubChem CID 21394607) has the molecular formula C12H11ClFNS2 and a molecular weight of 287.81 g/mol. Its IUPAC name is 5-(2-chloroethyl)-4-(4-fluorophenyl)-3-methyl-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-(2-chloroethyl)-4-(4-fluorophenyl)-3-methyl-1,3-thiazole-2-thione
PubChem CID21394607
Molecular FormulaC12H11ClFNS2
Molecular Weight287.81 g/mol
Exact Mass287.00
IUPAC Name5-(2-chloroethyl)-4-(4-fluorophenyl)-3-methyl-1,3-thiazole-2-thione
SMILESCn1c(-c2ccc(F)cc2)c(CCCl)sc1=S
InChIInChI=1S/C12H11ClFNS2/c1-15-11(8-2-4-9(14)5-3-8)10(6-7-13)17-12(15)16/h2-5H,6-7H2,1H3
InChIKeySNQRVRGWUAFQBJ-UHFFFAOYSA-N
XLogP4.40
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-4-phenyl-1,3-thiazole-2(3H)-thione
CID 519864
3-Benzyl-4,5-dimethyl-1,3-thiazole-2-thione
CID 13789960
5-(2-Chloroethyl)-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-one
CID 21394595
5-(2-chloroethyl)-4-(4-fluorophenyl)-3H-1,3-thiazole-2-thione
CID 21394606
4-[2-Chloro-2-(4-fluorophenyl)ethyl]-3-methyl-1,3-thiazole-2-thione
CID 88822666
3-[(4-Ethenylphenyl)methyl]-4-methyl-5-(trifluoromethyl)-1,3-thiazole-2-thione
CID 143016019
3-Methyl-5-methylsulfanyl-4-phenyl-1,3-thiazole-2-thione
CID 12117311
3-[(4-Fluorophenyl)methyl]-4-methyl-5-(2,2,2-trichloroethyl)-1,3-thiazol-2-one
CID 20421425
3-[(2-Fluorophenyl)methyl]-4-methyl-5-(2,2,2-trichloroethyl)-1,3-thiazol-2-one
CID 20421426
5-[3-(Aminomethyl)pentan-3-yl]-4-(4-fluorophenyl)-3-methyl-1,3-thiazole-2-thione
CID 21394594
4-(4-Fluorophenyl)-3-methyl-5-[2-[methyl(2-phenylethyl)amino]ethyl]-1,3-thiazole-2-thione
CID 21394622
4-(4-fluorophenyl)-5-methyl-3H-1,3-thiazole-2-thione
CID 64307471

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-4-(4-fluorophenyl)-3-methyl-1,3-thiazole-2-thione?
The IUPAC name of 5-(2-chloroethyl)-4-(4-fluorophenyl)-3-methyl-1,3-thiazole-2-thione (CID 21394607) is 5-(2-chloroethyl)-4-(4-fluorophenyl)-3-methyl-1,3-thiazole-2-thione.
What is the SMILES notation for 5-(2-chloroethyl)-4-(4-fluorophenyl)-3-methyl-1,3-thiazole-2-thione?
The canonical SMILES for 5-(2-chloroethyl)-4-(4-fluorophenyl)-3-methyl-1,3-thiazole-2-thione is Cn1c(-c2ccc(F)cc2)c(CCCl)sc1=S.
What is the InChIKey of 5-(2-chloroethyl)-4-(4-fluorophenyl)-3-methyl-1,3-thiazole-2-thione?
The InChIKey is SNQRVRGWUAFQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNS2/c1-15-11(8-2-4-9(14)5-3-8)10(6-7-13)17-12(15)16/h2-5H,6-7H2,1H3.
What are the key properties of 5-(2-chloroethyl)-4-(4-fluorophenyl)-3-methyl-1,3-thiazole-2-thione?
5-(2-chloroethyl)-4-(4-fluorophenyl)-3-methyl-1,3-thiazole-2-thione has a molecular weight of 287.81 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-4-(4-fluorophenyl)-3-methyl-1,3-thiazole-2-thione is sourced from PubChem (CID 21394607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).