3-(thian-4-ylamino)benzoic acid

C12H15NO2S — CID 43511387

IUPAC3-(thian-4-ylamino)benzoic acid
SMILESO=C(O)c1cccc(NC2CCSCC2)c1
InChIInChI=1S/C12H15NO2S/c14-12(15)9-2-1-3-11(8-9)13-10-4-6-16-7-5-10/h1-3,8,10,13H,4-7H2,(H,14,15)
InChIKeyQEWOBTPQIYYBPS-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.69
Rot. Bonds3

About 3-(thian-4-ylamino)benzoic acid

3-(thian-4-ylamino)benzoic acid (PubChem CID 43511387) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 3-(thian-4-ylamino)benzoic acid.

Molecular Properties

Compound Name3-(thian-4-ylamino)benzoic acid
PubChem CID43511387
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name3-(thian-4-ylamino)benzoic acid
SMILESO=C(O)c1cccc(NC2CCSCC2)c1
InChIInChI=1S/C12H15NO2S/c14-12(15)9-2-1-3-11(8-9)13-10-4-6-16-7-5-10/h1-3,8,10,13H,4-7H2,(H,14,15)
InChIKeyQEWOBTPQIYYBPS-UHFFFAOYSA-N
XLogP2.69
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-diethyl-3-(thian-4-ylamino)benzamide
CID 43511332
3-[(1-phenylpiperidin-4-yl)amino]benzoic acid
CID 164589789
3-(azepan-4-ylamino)benzoic acid
CID 103980877
N-cyclopropyl-3-(cyclopropylamino)benzamide
CID 103438850
N-[3-(trifluoromethyl)phenyl]thian-4-amine
CID 43511245
3-[(3-hydroperoxy-5-methylcyclohexyl)amino]benzoic acid
CID 166705821
3-(cyclohexylamino)-N,N-dimethylbenzamide
CID 43725453
3-[[3-(4-methylphenyl)cyclobutyl]amino]benzoic acid
CID 43635181
3-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid
CID 102823152
N,N-dimethyl-3-[(4-methylcyclohexyl)amino]benzamide
CID 43725406
N-methyl-3-(thian-3-ylamino)benzamide
CID 55129966
3-(3,4-dihydro-1H-isothiochromen-4-ylamino)benzoic acid
CID 43774510

Frequently Asked Questions

What is the IUPAC name of 3-(thian-4-ylamino)benzoic acid?
The IUPAC name of 3-(thian-4-ylamino)benzoic acid (CID 43511387) is 3-(thian-4-ylamino)benzoic acid.
What is the SMILES notation for 3-(thian-4-ylamino)benzoic acid?
The canonical SMILES for 3-(thian-4-ylamino)benzoic acid is O=C(O)c1cccc(NC2CCSCC2)c1.
What is the InChIKey of 3-(thian-4-ylamino)benzoic acid?
The InChIKey is QEWOBTPQIYYBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c14-12(15)9-2-1-3-11(8-9)13-10-4-6-16-7-5-10/h1-3,8,10,13H,4-7H2,(H,14,15).
What are the key properties of 3-(thian-4-ylamino)benzoic acid?
3-(thian-4-ylamino)benzoic acid has a molecular weight of 237.32 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thian-4-ylamino)benzoic acid is sourced from PubChem (CID 43511387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).