4-bromo-2-(thiomorpholine-4-carbonylamino)benzoic acid

C12H13BrN2O3S — CID 61200340

IUPAC4-bromo-2-(thiomorpholine-4-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1NC(=O)N1CCSCC1
InChIInChI=1S/C12H13BrN2O3S/c13-8-1-2-9(11(16)17)10(7-8)14-12(18)15-3-5-19-6-4-15/h1-2,7H,3-6H2,(H,14,18)(H,16,17)
InChIKeyGGVUUSFNIBZRQD-UHFFFAOYSA-N
MW345.22 g/mol
LogP2.73
Rot. Bonds2

About 4-bromo-2-(thiomorpholine-4-carbonylamino)benzoic acid

4-bromo-2-(thiomorpholine-4-carbonylamino)benzoic acid (PubChem CID 61200340) has the molecular formula C12H13BrN2O3S and a molecular weight of 345.22 g/mol. Its IUPAC name is 4-bromo-2-(thiomorpholine-4-carbonylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(thiomorpholine-4-carbonylamino)benzoic acid
PubChem CID61200340
Molecular FormulaC12H13BrN2O3S
Molecular Weight345.22 g/mol
Exact Mass343.98
IUPAC Name4-bromo-2-(thiomorpholine-4-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1NC(=O)N1CCSCC1
InChIInChI=1S/C12H13BrN2O3S/c13-8-1-2-9(11(16)17)10(7-8)14-12(18)15-3-5-19-6-4-15/h1-2,7H,3-6H2,(H,14,18)(H,16,17)
InChIKeyGGVUUSFNIBZRQD-UHFFFAOYSA-N
XLogP2.73
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 79181856
2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-bromobenzoic acid
CID 55029999
4-bromo-2-[(4-methylazepane-1-carbonyl)amino]benzoic acid
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4-bromo-2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]benzoic acid
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4-bromo-2-[[2-(thian-4-yl)acetyl]amino]benzoic acid
CID 83145281
5-bromo-2-[(4-methylpiperazine-1-carbonyl)amino]benzoic acid
CID 62074359
4-bromo-2-[2-(carbamoylamino)ethylcarbamoylamino]benzoic acid
CID 83113089
4-bromo-2-[(3,3-dimethylmorpholine-4-carbonyl)amino]benzoic acid
CID 61428540
4-bromo-2-(methylamino)benzoic acid
CID 13384102
2-(azocane-1-carbonylamino)-4-fluorobenzoic acid
CID 61200169
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2-(azocane-1-carbonylamino)-4-chlorobenzoic acid
CID 61200042

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(thiomorpholine-4-carbonylamino)benzoic acid?
The IUPAC name of 4-bromo-2-(thiomorpholine-4-carbonylamino)benzoic acid (CID 61200340) is 4-bromo-2-(thiomorpholine-4-carbonylamino)benzoic acid.
What is the SMILES notation for 4-bromo-2-(thiomorpholine-4-carbonylamino)benzoic acid?
The canonical SMILES for 4-bromo-2-(thiomorpholine-4-carbonylamino)benzoic acid is O=C(O)c1ccc(Br)cc1NC(=O)N1CCSCC1.
What is the InChIKey of 4-bromo-2-(thiomorpholine-4-carbonylamino)benzoic acid?
The InChIKey is GGVUUSFNIBZRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3S/c13-8-1-2-9(11(16)17)10(7-8)14-12(18)15-3-5-19-6-4-15/h1-2,7H,3-6H2,(H,14,18)(H,16,17).
What are the key properties of 4-bromo-2-(thiomorpholine-4-carbonylamino)benzoic acid?
4-bromo-2-(thiomorpholine-4-carbonylamino)benzoic acid has a molecular weight of 345.22 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(thiomorpholine-4-carbonylamino)benzoic acid is sourced from PubChem (CID 61200340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).