2-[(2-acetamido-4-pyridinyl)methyl]pyridine-3-carbothioic S-acid

C14H13N3O2S — CID 87232004

IUPAC2-[(2-acetamido-4-pyridinyl)methyl]pyridine-3-carbothioic S-acid
SMILESCC(=O)Nc1cc(Cc2ncccc2C(=O)S)ccn1
InChIInChI=1S/C14H13N3O2S/c1-9(18)17-13-8-10(4-6-16-13)7-12-11(14(19)20)3-2-5-15-12/h2-6,8H,7H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyXOMWRCULTZZSFQ-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.10
Rot. Bonds4

About 2-[(2-acetamido-4-pyridinyl)methyl]pyridine-3-carbothioic S-acid

2-[(2-acetamido-4-pyridinyl)methyl]pyridine-3-carbothioic S-acid (PubChem CID 87232004) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-[(2-acetamido-4-pyridinyl)methyl]pyridine-3-carbothioic S-acid.

Molecular Properties

Compound Name2-[(2-acetamido-4-pyridinyl)methyl]pyridine-3-carbothioic S-acid
PubChem CID87232004
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name2-[(2-acetamido-4-pyridinyl)methyl]pyridine-3-carbothioic S-acid
SMILESCC(=O)Nc1cc(Cc2ncccc2C(=O)S)ccn1
InChIInChI=1S/C14H13N3O2S/c1-9(18)17-13-8-10(4-6-16-13)7-12-11(14(19)20)3-2-5-15-12/h2-6,8H,7H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyXOMWRCULTZZSFQ-UHFFFAOYSA-N
XLogP2.10
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamido-4-pyridinyl)methyl]pyridine-3-carbothioic S-acid?
The IUPAC name of 2-[(2-acetamido-4-pyridinyl)methyl]pyridine-3-carbothioic S-acid (CID 87232004) is 2-[(2-acetamido-4-pyridinyl)methyl]pyridine-3-carbothioic S-acid.
What is the SMILES notation for 2-[(2-acetamido-4-pyridinyl)methyl]pyridine-3-carbothioic S-acid?
The canonical SMILES for 2-[(2-acetamido-4-pyridinyl)methyl]pyridine-3-carbothioic S-acid is CC(=O)Nc1cc(Cc2ncccc2C(=O)S)ccn1.
What is the InChIKey of 2-[(2-acetamido-4-pyridinyl)methyl]pyridine-3-carbothioic S-acid?
The InChIKey is XOMWRCULTZZSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-9(18)17-13-8-10(4-6-16-13)7-12-11(14(19)20)3-2-5-15-12/h2-6,8H,7H2,1H3,(H,19,20)(H,16,17,18).
What are the key properties of 2-[(2-acetamido-4-pyridinyl)methyl]pyridine-3-carbothioic S-acid?
2-[(2-acetamido-4-pyridinyl)methyl]pyridine-3-carbothioic S-acid has a molecular weight of 287.34 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamido-4-pyridinyl)methyl]pyridine-3-carbothioic S-acid is sourced from PubChem (CID 87232004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).