4-fluoro-2-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide

C14H16FN3OS — CID 80581093

IUPAC4-fluoro-2-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide
SMILESCC(C)n1ccn(Cc2cc(F)ccc2C(N)=S)c1=O
InChIInChI=1S/C14H16FN3OS/c1-9(2)18-6-5-17(14(18)19)8-10-7-11(15)3-4-12(10)13(16)20/h3-7,9H,8H2,1-2H3,(H2,16,20)
InChIKeyTZUZUGHHBDAYDM-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.05
Rot. Bonds4

About 4-fluoro-2-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide

4-fluoro-2-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide (PubChem CID 80581093) has the molecular formula C14H16FN3OS and a molecular weight of 293.37 g/mol. Its IUPAC name is 4-fluoro-2-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-2-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide
PubChem CID80581093
Molecular FormulaC14H16FN3OS
Molecular Weight293.37 g/mol
Exact Mass293.10
IUPAC Name4-fluoro-2-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide
SMILESCC(C)n1ccn(Cc2cc(F)ccc2C(N)=S)c1=O
InChIInChI=1S/C14H16FN3OS/c1-9(2)18-6-5-17(14(18)19)8-10-7-11(15)3-4-12(10)13(16)20/h3-7,9H,8H2,1-2H3,(H2,16,20)
InChIKeyTZUZUGHHBDAYDM-UHFFFAOYSA-N
XLogP2.05
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.05
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

4-fluoro-2-[(2-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 64765428
4-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]benzenecarbothioamide
CID 64765617
5-fluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide
CID 80580878
4-fluoro-2-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 64764879
3-methyl-4-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]benzamide
CID 114485990
4-fluoro-2-[(2-propylimidazol-1-yl)methyl]benzenecarbothioamide
CID 64765991
4-fluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide
CID 64765062
4-fluoro-2-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 64765430
2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide
CID 80581181
4-fluoro-2-[(5-methylpyrazol-1-yl)methyl]benzenecarbothioamide
CID 64763415
2-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzenecarbothioamide
CID 64763763
1-[2-amino-2-(4-fluorophenyl)ethyl]-3-propan-2-ylimidazol-2-one
CID 107522959

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 4-fluoro-2-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide (CID 80581093) is 4-fluoro-2-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 4-fluoro-2-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 4-fluoro-2-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide is CC(C)n1ccn(Cc2cc(F)ccc2C(N)=S)c1=O.
What is the InChIKey of 4-fluoro-2-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide?
The InChIKey is TZUZUGHHBDAYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3OS/c1-9(2)18-6-5-17(14(18)19)8-10-7-11(15)3-4-12(10)13(16)20/h3-7,9H,8H2,1-2H3,(H2,16,20).
What are the key properties of 4-fluoro-2-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide?
4-fluoro-2-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide has a molecular weight of 293.37 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 80581093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).