3-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide

C14H16FN3O2S — CID 107115776

IUPAC3-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
SMILESCCCC1NC(=O)N(Cc2cccc(C(N)=S)c2F)C1=O
InChIInChI=1S/C14H16FN3O2S/c1-2-4-10-13(19)18(14(20)17-10)7-8-5-3-6-9(11(8)15)12(16)21/h3,5-6,10H,2,4,7H2,1H3,(H2,16,21)(H,17,20)
InChIKeyGAPWIGZKAUUYQL-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.68
Rot. Bonds5

About 3-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide

3-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide (PubChem CID 107115776) has the molecular formula C14H16FN3O2S and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name3-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
PubChem CID107115776
Molecular FormulaC14H16FN3O2S
Molecular Weight309.37 g/mol
Exact Mass309.09
IUPAC Name3-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
SMILESCCCC1NC(=O)N(Cc2cccc(C(N)=S)c2F)C1=O
InChIInChI=1S/C14H16FN3O2S/c1-2-4-10-13(19)18(14(20)17-10)7-8-5-3-6-9(11(8)15)12(16)21/h3,5-6,10H,2,4,7H2,1H3,(H2,16,21)(H,17,20)
InChIKeyGAPWIGZKAUUYQL-UHFFFAOYSA-N
XLogP1.68
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-3-[(4-propylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 107115536
3-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115822
3-[(2-amino-3-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione
CID 107351753
3-[(6-amino-2-pyridinyl)methyl]-5-propylimidazolidine-2,4-dione
CID 79230999
2-fluoro-3-[(2-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 107115791
2-[4-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]phenyl]acetic acid
CID 105345329
2-fluoro-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 107115868
2-fluoro-3-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 107115859
3-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115575
3-[(4-amino-2-bromophenyl)methyl]-5-propylimidazolidine-2,4-dione
CID 54918793
2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 107115694
2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 79181265

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 3-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide (CID 107115776) is 3-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 3-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 3-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide is CCCC1NC(=O)N(Cc2cccc(C(N)=S)c2F)C1=O.
What is the InChIKey of 3-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide?
The InChIKey is GAPWIGZKAUUYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2S/c1-2-4-10-13(19)18(14(20)17-10)7-8-5-3-6-9(11(8)15)12(16)21/h3,5-6,10H,2,4,7H2,1H3,(H2,16,21)(H,17,20).
What are the key properties of 3-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide?
3-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide has a molecular weight of 309.37 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107115776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).