6-[(thian-4-ylmethylamino)methyl]pyridine-2-carboxylic acid

C13H18N2O2S — CID 106904943

IUPAC6-[(thian-4-ylmethylamino)methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CNCC2CCSCC2)n1
InChIInChI=1S/C13H18N2O2S/c16-13(17)12-3-1-2-11(15-12)9-14-8-10-4-6-18-7-5-10/h1-3,10,14H,4-9H2,(H,16,17)
InChIKeyVCGVSNWZGZSCTD-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.01
Rot. Bonds5

About 6-[(thian-4-ylmethylamino)methyl]pyridine-2-carboxylic acid

6-[(thian-4-ylmethylamino)methyl]pyridine-2-carboxylic acid (PubChem CID 106904943) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 6-[(thian-4-ylmethylamino)methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(thian-4-ylmethylamino)methyl]pyridine-2-carboxylic acid
PubChem CID106904943
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name6-[(thian-4-ylmethylamino)methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CNCC2CCSCC2)n1
InChIInChI=1S/C13H18N2O2S/c16-13(17)12-3-1-2-11(15-12)9-14-8-10-4-6-18-7-5-10/h1-3,10,14H,4-9H2,(H,16,17)
InChIKeyVCGVSNWZGZSCTD-UHFFFAOYSA-N
XLogP2.01
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[[(2-methylcyclopropyl)methylamino]methyl]pyridine-2-carboxylic acid
CID 106904960
6-[(2-thiomorpholin-4-ylethylamino)methyl]pyridine-2-carboxylic acid
CID 106325986
6-[(methylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 84676608
6-[(methoxycarbonylamino)methyl]pyridine-2-carboxylic acid
CID 84677462
6-[(but-2-ynylamino)methyl]pyridine-2-carboxylic acid
CID 106904962
6-[[(5-methylfuran-2-yl)methylamino]methyl]pyridine-2-carboxylic acid
CID 106904658
6-[(2-phenoxyethylamino)methyl]pyridine-2-carboxylic acid
CID 106904547
ethane;6-(methylaminomethyl)pyridine-2-carboxylic acid
CID 166148097
6-[(2-ethylbutylamino)methyl]pyridine-2-carboxylic acid
CID 106904993
6-[(3-methylbut-2-enylamino)methyl]pyridine-2-carboxylic acid
CID 106190462
6-[[2-(carbamoylamino)ethylamino]methyl]pyridine-2-carboxylic acid
CID 106904907
6-[(3-phenoxypropylamino)methyl]pyridine-2-carboxylic acid
CID 106904670

Frequently Asked Questions

What is the IUPAC name of 6-[(thian-4-ylmethylamino)methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[(thian-4-ylmethylamino)methyl]pyridine-2-carboxylic acid (CID 106904943) is 6-[(thian-4-ylmethylamino)methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(thian-4-ylmethylamino)methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(thian-4-ylmethylamino)methyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(CNCC2CCSCC2)n1.
What is the InChIKey of 6-[(thian-4-ylmethylamino)methyl]pyridine-2-carboxylic acid?
The InChIKey is VCGVSNWZGZSCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c16-13(17)12-3-1-2-11(15-12)9-14-8-10-4-6-18-7-5-10/h1-3,10,14H,4-9H2,(H,16,17).
What are the key properties of 6-[(thian-4-ylmethylamino)methyl]pyridine-2-carboxylic acid?
6-[(thian-4-ylmethylamino)methyl]pyridine-2-carboxylic acid has a molecular weight of 266.37 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(thian-4-ylmethylamino)methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 106904943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).