5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-2-fluorobenzenecarbothioamide

C13H13FN2OS2 — CID 107879671

IUPAC5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-2-fluorobenzenecarbothioamide
SMILESCc1sc(=O)n(Cc2ccc(F)c(C(N)=S)c2)c1C
InChIInChI=1S/C13H13FN2OS2/c1-7-8(2)19-13(17)16(7)6-9-3-4-11(14)10(5-9)12(15)18/h3-5H,6H2,1-2H3,(H2,15,18)
InChIKeyJZUNCGYPPLBIQO-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.35
Rot. Bonds3

About 5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-2-fluorobenzenecarbothioamide

5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-2-fluorobenzenecarbothioamide (PubChem CID 107879671) has the molecular formula C13H13FN2OS2 and a molecular weight of 296.39 g/mol. Its IUPAC name is 5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-2-fluorobenzenecarbothioamide
PubChem CID107879671
Molecular FormulaC13H13FN2OS2
Molecular Weight296.39 g/mol
Exact Mass296.05
IUPAC Name5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-2-fluorobenzenecarbothioamide
SMILESCc1sc(=O)n(Cc2ccc(F)c(C(N)=S)c2)c1C
InChIInChI=1S/C13H13FN2OS2/c1-7-8(2)19-13(17)16(7)6-9-3-4-11(14)10(5-9)12(15)18/h3-5H,6H2,1-2H3,(H2,15,18)
InChIKeyJZUNCGYPPLBIQO-UHFFFAOYSA-N
XLogP2.35
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 63310530
5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 114012086
2-fluoro-5-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]benzenecarbothioamide
CID 107879722
5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107879650
5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 65295252
2-fluoro-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide
CID 107879415
4-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]benzonitrile
CID 63312573
2-fluoro-5-[(3-oxomorpholin-4-yl)methyl]benzenecarbothioamide
CID 107879708
2-fluoro-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide
CID 114012047
3-[(4-bromo-3-nitrophenyl)methyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 115557891
5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-fluorobenzenecarbothioamide
CID 107879201
3-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 63310780

Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-2-fluorobenzenecarbothioamide (CID 107879671) is 5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-2-fluorobenzenecarbothioamide is Cc1sc(=O)n(Cc2ccc(F)c(C(N)=S)c2)c1C.
What is the InChIKey of 5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-2-fluorobenzenecarbothioamide?
The InChIKey is JZUNCGYPPLBIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2OS2/c1-7-8(2)19-13(17)16(7)6-9-3-4-11(14)10(5-9)12(15)18/h3-5H,6H2,1-2H3,(H2,15,18).
What are the key properties of 5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-2-fluorobenzenecarbothioamide?
5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-2-fluorobenzenecarbothioamide has a molecular weight of 296.39 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107879671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).