2-fluoro-4-(thian-4-ylcarbamoylamino)benzoic acid

C13H15FN2O3S — CID 107796479

IUPAC2-fluoro-4-(thian-4-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)c(F)c1)NC1CCSCC1
InChIInChI=1S/C13H15FN2O3S/c14-11-7-9(1-2-10(11)12(17)18)16-13(19)15-8-3-5-20-6-4-8/h1-2,7-8H,3-6H2,(H,17,18)(H2,15,16,19)
InChIKeyICPVAQXDEWWYSU-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.54
Rot. Bonds3

About 2-fluoro-4-(thian-4-ylcarbamoylamino)benzoic acid

2-fluoro-4-(thian-4-ylcarbamoylamino)benzoic acid (PubChem CID 107796479) has the molecular formula C13H15FN2O3S and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-fluoro-4-(thian-4-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(thian-4-ylcarbamoylamino)benzoic acid
PubChem CID107796479
Molecular FormulaC13H15FN2O3S
Molecular Weight298.34 g/mol
Exact Mass298.08
IUPAC Name2-fluoro-4-(thian-4-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)c(F)c1)NC1CCSCC1
InChIInChI=1S/C13H15FN2O3S/c14-11-7-9(1-2-10(11)12(17)18)16-13(19)15-8-3-5-20-6-4-8/h1-2,7-8H,3-6H2,(H,17,18)(H2,15,16,19)
InChIKeyICPVAQXDEWWYSU-UHFFFAOYSA-N
XLogP2.54
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-(thian-3-ylcarbamoylamino)benzoic acid
CID 107796478
2-fluoro-4-(oxan-4-ylcarbamoylamino)benzoic acid
CID 107796002
4-(cyclopent-3-en-1-ylcarbamoylamino)-2-fluorobenzoic acid
CID 114002377
2-fluoro-4-(oxolan-3-ylcarbamoylamino)benzoic acid
CID 107793067
2-fluoro-4-[[2-(thian-4-yl)acetyl]amino]benzoic acid
CID 103925741
5-(cyclobutylcarbamoylamino)-2-fluorobenzoic acid
CID 62415401
2-fluoro-4-[(2-hydroxycyclohexyl)carbamoylamino]benzoic acid
CID 107796245
2-methoxy-4-(thiolan-3-ylcarbamoylamino)benzoic acid
CID 107209601
2-fluoro-5-[(4-methylcyclohexyl)carbamoylamino]benzoic acid
CID 61185098
4-(cyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid
CID 107795723
2-fluoro-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 106258332
1-cyclohexyl-3-(3-fluoro-4-hydroxyphenyl)urea
CID 64780517

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(thian-4-ylcarbamoylamino)benzoic acid?
The IUPAC name of 2-fluoro-4-(thian-4-ylcarbamoylamino)benzoic acid (CID 107796479) is 2-fluoro-4-(thian-4-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(thian-4-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-fluoro-4-(thian-4-ylcarbamoylamino)benzoic acid is O=C(Nc1ccc(C(=O)O)c(F)c1)NC1CCSCC1.
What is the InChIKey of 2-fluoro-4-(thian-4-ylcarbamoylamino)benzoic acid?
The InChIKey is ICPVAQXDEWWYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3S/c14-11-7-9(1-2-10(11)12(17)18)16-13(19)15-8-3-5-20-6-4-8/h1-2,7-8H,3-6H2,(H,17,18)(H2,15,16,19).
What are the key properties of 2-fluoro-4-(thian-4-ylcarbamoylamino)benzoic acid?
2-fluoro-4-(thian-4-ylcarbamoylamino)benzoic acid has a molecular weight of 298.34 g/mol, XLogP of 2.54, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(thian-4-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 107796479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).