2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamothioyl]benzoic acid

C22H24FNO2S — CID 15463181

IUPAC2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamothioyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(NC(=S)c3ccc(C(=O)O)c(F)c3)ccc21
InChIInChI=1S/C22H24FNO2S/c1-21(2)9-10-22(3,4)17-12-14(6-8-16(17)21)24-19(27)13-5-7-15(20(25)26)18(23)11-13/h5-8,11-12H,9-10H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyYFWXHSFUROOTGH-UHFFFAOYSA-N
MW385.50 g/mol
LogP5.66
Rot. Bonds3

About 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamothioyl]benzoic acid

2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamothioyl]benzoic acid (PubChem CID 15463181) has the molecular formula C22H24FNO2S and a molecular weight of 385.50 g/mol. Its IUPAC name is 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamothioyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamothioyl]benzoic acid
PubChem CID15463181
Molecular FormulaC22H24FNO2S
Molecular Weight385.50 g/mol
Exact Mass385.15
IUPAC Name2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamothioyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(NC(=S)c3ccc(C(=O)O)c(F)c3)ccc21
InChIInChI=1S/C22H24FNO2S/c1-21(2)9-10-22(3,4)17-12-14(6-8-16(17)21)24-19(27)13-5-7-15(20(25)26)18(23)11-13/h5-8,11-12H,9-10H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyYFWXHSFUROOTGH-UHFFFAOYSA-N
XLogP5.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.50
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-fluorobenzoic acid
CID 23001782
methyl 2-fluoro-4-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
CID 135239958
3-oxo-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]phenyl]propanoic acid
CID 24946634
4-[[2,2-difluoro-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid
CID 23075279
4-[(3,4-difluorobenzoyl)amino]-2-fluorobenzoic acid
CID 103791546
2-fluoro-4-[(8-iodo-2,2,4,4-tetramethyl-3H-chromen-6-yl)carbamoyl]benzoic acid
CID 23001773
[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]phenyl] acetate
CID 19760315
4-[(1-ethylcyclopentanecarbonyl)amino]-2-fluorobenzoic acid
CID 103925771
methyl 2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]phenyl]acetate
CID 155439708
methyl 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoate
CID 158069547
4-[(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid
CID 14235014
2-fluoro-4-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)carbamoyl]benzoic acid
CID 155748809

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamothioyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamothioyl]benzoic acid (CID 15463181) is 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamothioyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamothioyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamothioyl]benzoic acid is CC1(C)CCC(C)(C)c2cc(NC(=S)c3ccc(C(=O)O)c(F)c3)ccc21.
What is the InChIKey of 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamothioyl]benzoic acid?
The InChIKey is YFWXHSFUROOTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO2S/c1-21(2)9-10-22(3,4)17-12-14(6-8-16(17)21)24-19(27)13-5-7-15(20(25)26)18(23)11-13/h5-8,11-12H,9-10H2,1-4H3,(H,24,27)(H,25,26).
What are the key properties of 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamothioyl]benzoic acid?
2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamothioyl]benzoic acid has a molecular weight of 385.50 g/mol, XLogP of 5.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamothioyl]benzoic acid is sourced from PubChem (CID 15463181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).