2-fluoro-4-(thian-3-ylcarbamoylamino)benzoic acid

C13H15FN2O3S — CID 107796478

IUPAC2-fluoro-4-(thian-3-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)c(F)c1)NC1CCCSC1
InChIInChI=1S/C13H15FN2O3S/c14-11-6-8(3-4-10(11)12(17)18)15-13(19)16-9-2-1-5-20-7-9/h3-4,6,9H,1-2,5,7H2,(H,17,18)(H2,15,16,19)
InChIKeyCMTGJHXZFZFWME-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.54
Rot. Bonds3

About 2-fluoro-4-(thian-3-ylcarbamoylamino)benzoic acid

2-fluoro-4-(thian-3-ylcarbamoylamino)benzoic acid (PubChem CID 107796478) has the molecular formula C13H15FN2O3S and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-fluoro-4-(thian-3-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(thian-3-ylcarbamoylamino)benzoic acid
PubChem CID107796478
Molecular FormulaC13H15FN2O3S
Molecular Weight298.34 g/mol
Exact Mass298.08
IUPAC Name2-fluoro-4-(thian-3-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)c(F)c1)NC1CCCSC1
InChIInChI=1S/C13H15FN2O3S/c14-11-6-8(3-4-10(11)12(17)18)15-13(19)16-9-2-1-5-20-7-9/h3-4,6,9H,1-2,5,7H2,(H,17,18)(H2,15,16,19)
InChIKeyCMTGJHXZFZFWME-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-4-ylcarbamoylamino)benzoic acid
CID 107796479
4-(cyclopent-3-en-1-ylcarbamoylamino)-2-fluorobenzoic acid
CID 114002377
2-fluoro-4-(oxan-4-ylcarbamoylamino)benzoic acid
CID 107796002
2-fluoro-4-[(2-hydroxycyclohexyl)carbamoylamino]benzoic acid
CID 107796245
5-(cyclobutylcarbamoylamino)-2-fluorobenzoic acid
CID 62415401
2-fluoro-4-(oxolan-3-ylcarbamoylamino)benzoic acid
CID 107793067
2-methoxy-4-(thiolan-3-ylcarbamoylamino)benzoic acid
CID 107209601
2-fluoro-4-[[2-(thian-4-yl)acetyl]amino]benzoic acid
CID 103925741
4-(cyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid
CID 107795723
1-phenyl-3-(thiolan-3-yl)urea
CID 2805565
3-fluoro-4-(thiolan-3-ylcarbamoylamino)benzoic acid
CID 103064167
2-fluoro-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 106258332

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(thian-3-ylcarbamoylamino)benzoic acid?
The IUPAC name of 2-fluoro-4-(thian-3-ylcarbamoylamino)benzoic acid (CID 107796478) is 2-fluoro-4-(thian-3-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(thian-3-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-fluoro-4-(thian-3-ylcarbamoylamino)benzoic acid is O=C(Nc1ccc(C(=O)O)c(F)c1)NC1CCCSC1.
What is the InChIKey of 2-fluoro-4-(thian-3-ylcarbamoylamino)benzoic acid?
The InChIKey is CMTGJHXZFZFWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3S/c14-11-6-8(3-4-10(11)12(17)18)15-13(19)16-9-2-1-5-20-7-9/h3-4,6,9H,1-2,5,7H2,(H,17,18)(H2,15,16,19).
What are the key properties of 2-fluoro-4-(thian-3-ylcarbamoylamino)benzoic acid?
2-fluoro-4-(thian-3-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-3-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 107796478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).