4-(4-fluorophenyl)-3-methyl-5-[2-[methyl(2-phenylethyl)amino]ethyl]-1,3-thiazole-2-thione

C21H23FN2S2 — CID 21394622

IUPAC4-(4-fluorophenyl)-3-methyl-5-[2-[methyl(2-phenylethyl)amino]ethyl]-1,3-thiazole-2-thione
SMILESCN(CCc1ccccc1)CCc1sc(=S)n(C)c1-c1ccc(F)cc1
InChIInChI=1S/C21H23FN2S2/c1-23(14-12-16-6-4-3-5-7-16)15-13-19-20(24(2)21(25)26-19)17-8-10-18(22)11-9-17/h3-11H,12-15H2,1-2H3
InChIKeyBCPKLSXEKIYMDE-UHFFFAOYSA-N
MW386.56 g/mol
LogP5.34
Rot. Bonds7

About 4-(4-fluorophenyl)-3-methyl-5-[2-[methyl(2-phenylethyl)amino]ethyl]-1,3-thiazole-2-thione

4-(4-fluorophenyl)-3-methyl-5-[2-[methyl(2-phenylethyl)amino]ethyl]-1,3-thiazole-2-thione (PubChem CID 21394622) has the molecular formula C21H23FN2S2 and a molecular weight of 386.56 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-methyl-5-[2-[methyl(2-phenylethyl)amino]ethyl]-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-methyl-5-[2-[methyl(2-phenylethyl)amino]ethyl]-1,3-thiazole-2-thione
PubChem CID21394622
Molecular FormulaC21H23FN2S2
Molecular Weight386.56 g/mol
Exact Mass386.13
IUPAC Name4-(4-fluorophenyl)-3-methyl-5-[2-[methyl(2-phenylethyl)amino]ethyl]-1,3-thiazole-2-thione
SMILESCN(CCc1ccccc1)CCc1sc(=S)n(C)c1-c1ccc(F)cc1
InChIInChI=1S/C21H23FN2S2/c1-23(14-12-16-6-4-3-5-7-16)15-13-19-20(24(2)21(25)26-19)17-8-10-18(22)11-9-17/h3-11H,12-15H2,1-2H3
InChIKeyBCPKLSXEKIYMDE-UHFFFAOYSA-N
XLogP5.34
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.56
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-3-methyl-5-[2-[methyl(2-phenylethyl)amino]ethyl]-1,3-thiazole-2-thione?
The IUPAC name of 4-(4-fluorophenyl)-3-methyl-5-[2-[methyl(2-phenylethyl)amino]ethyl]-1,3-thiazole-2-thione (CID 21394622) is 4-(4-fluorophenyl)-3-methyl-5-[2-[methyl(2-phenylethyl)amino]ethyl]-1,3-thiazole-2-thione.
What is the SMILES notation for 4-(4-fluorophenyl)-3-methyl-5-[2-[methyl(2-phenylethyl)amino]ethyl]-1,3-thiazole-2-thione?
The canonical SMILES for 4-(4-fluorophenyl)-3-methyl-5-[2-[methyl(2-phenylethyl)amino]ethyl]-1,3-thiazole-2-thione is CN(CCc1ccccc1)CCc1sc(=S)n(C)c1-c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-3-methyl-5-[2-[methyl(2-phenylethyl)amino]ethyl]-1,3-thiazole-2-thione?
The InChIKey is BCPKLSXEKIYMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2S2/c1-23(14-12-16-6-4-3-5-7-16)15-13-19-20(24(2)21(25)26-19)17-8-10-18(22)11-9-17/h3-11H,12-15H2,1-2H3.
What are the key properties of 4-(4-fluorophenyl)-3-methyl-5-[2-[methyl(2-phenylethyl)amino]ethyl]-1,3-thiazole-2-thione?
4-(4-fluorophenyl)-3-methyl-5-[2-[methyl(2-phenylethyl)amino]ethyl]-1,3-thiazole-2-thione has a molecular weight of 386.56 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-methyl-5-[2-[methyl(2-phenylethyl)amino]ethyl]-1,3-thiazole-2-thione is sourced from PubChem (CID 21394622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).