2-[(3-carbamimidoyl-2-pyridinyl)sulfanyl]acetic acid

C8H9N3O2S — CID 82240600

IUPAC2-[(3-carbamimidoyl-2-pyridinyl)sulfanyl]acetic acid
SMILES[H]/N=C(\N)c1cccnc1SCC(=O)O
InChIInChI=1S/C8H9N3O2S/c9-7(10)5-2-1-3-11-8(5)14-4-6(12)13/h1-3H,4H2,(H3,9,10)(H,12,13)
InChIKeyOEAOMXRBVCRWAV-UHFFFAOYSA-N
MW211.25 g/mol
LogP0.54
Rot. Bonds4

About 2-[(3-carbamimidoyl-2-pyridinyl)sulfanyl]acetic acid

2-[(3-carbamimidoyl-2-pyridinyl)sulfanyl]acetic acid (PubChem CID 82240600) has the molecular formula C8H9N3O2S and a molecular weight of 211.25 g/mol. Its IUPAC name is 2-[(3-carbamimidoyl-2-pyridinyl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(3-carbamimidoyl-2-pyridinyl)sulfanyl]acetic acid
PubChem CID82240600
Molecular FormulaC8H9N3O2S
Molecular Weight211.25 g/mol
Exact Mass211.04
IUPAC Name2-[(3-carbamimidoyl-2-pyridinyl)sulfanyl]acetic acid
SMILES[H]/N=C(\N)c1cccnc1SCC(=O)O
InChIInChI=1S/C8H9N3O2S/c9-7(10)5-2-1-3-11-8(5)14-4-6(12)13/h1-3H,4H2,(H3,9,10)(H,12,13)
InChIKeyOEAOMXRBVCRWAV-UHFFFAOYSA-N
XLogP0.54
TPSA100.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3-carbamoyl-2-pyridinyl)sulfanyl]acetic acid
CID 24707226
2-(3-methoxypropylsulfanyl)pyridine-3-carboximidamide
CID 63856837
2-(1-methylpyrazol-4-yl)sulfanylpyridine-3-carboximidamide
CID 61385303
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboximidamide
CID 104603201
2-(3-aminopyrazin-2-yl)sulfanylacetic acid
CID 106677989
2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pyridine-3-carboximidamide
CID 106922823
3-[(3-ethoxycarbonyl-2-pyridinyl)sulfanyl]propanoic acid
CID 24693927
2-(2-aminoethylsulfanyl)pyridine-3-carboxylic acid;hydrochloride
CID 70452935
2-[(3-pyridin-4-ylsulfanyl-2-pyridinyl)sulfanyl]acetic acid
CID 141192059
2-(dibenzylamino)pyridine-3-carboximidamide
CID 130157138
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 746135
2-but-3-ynylsulfanylpyridine-3-carboxylic acid
CID 24691069

Frequently Asked Questions

What is the IUPAC name of 2-[(3-carbamimidoyl-2-pyridinyl)sulfanyl]acetic acid?
The IUPAC name of 2-[(3-carbamimidoyl-2-pyridinyl)sulfanyl]acetic acid (CID 82240600) is 2-[(3-carbamimidoyl-2-pyridinyl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(3-carbamimidoyl-2-pyridinyl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(3-carbamimidoyl-2-pyridinyl)sulfanyl]acetic acid is [H]/N=C(\N)c1cccnc1SCC(=O)O.
What is the InChIKey of 2-[(3-carbamimidoyl-2-pyridinyl)sulfanyl]acetic acid?
The InChIKey is OEAOMXRBVCRWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2S/c9-7(10)5-2-1-3-11-8(5)14-4-6(12)13/h1-3H,4H2,(H3,9,10)(H,12,13).
What are the key properties of 2-[(3-carbamimidoyl-2-pyridinyl)sulfanyl]acetic acid?
2-[(3-carbamimidoyl-2-pyridinyl)sulfanyl]acetic acid has a molecular weight of 211.25 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-carbamimidoyl-2-pyridinyl)sulfanyl]acetic acid is sourced from PubChem (CID 82240600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).