(3-methyl-2-oxo-1-pyridinyl)carbamothioic S-acid

C7H8N2O2S — CID 142113907

IUPAC(3-methyl-2-oxo-1-pyridinyl)carbamothioic S-acid
SMILESCc1cccn(NC(=O)S)c1=O
InChIInChI=1S/C7H8N2O2S/c1-5-3-2-4-9(6(5)10)8-7(11)12/h2-4H,1H3,(H2,8,11,12)
InChIKeyPKLYGJNHKNOBIO-UHFFFAOYSA-N
MW184.22 g/mol
LogP0.75
Rot. Bonds1

About (3-methyl-2-oxo-1-pyridinyl)carbamothioic S-acid

(3-methyl-2-oxo-1-pyridinyl)carbamothioic S-acid (PubChem CID 142113907) has the molecular formula C7H8N2O2S and a molecular weight of 184.22 g/mol. Its IUPAC name is (3-methyl-2-oxo-1-pyridinyl)carbamothioic S-acid.

Molecular Properties

Compound Name(3-methyl-2-oxo-1-pyridinyl)carbamothioic S-acid
PubChem CID142113907
Molecular FormulaC7H8N2O2S
Molecular Weight184.22 g/mol
Exact Mass184.03
IUPAC Name(3-methyl-2-oxo-1-pyridinyl)carbamothioic S-acid
SMILESCc1cccn(NC(=O)S)c1=O
InChIInChI=1S/C7H8N2O2S/c1-5-3-2-4-9(6(5)10)8-7(11)12/h2-4H,1H3,(H2,8,11,12)
InChIKeyPKLYGJNHKNOBIO-UHFFFAOYSA-N
XLogP0.75
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3-methyl-2-oxo-1-pyridinyl)carbamothioic S-acid?
The IUPAC name of (3-methyl-2-oxo-1-pyridinyl)carbamothioic S-acid (CID 142113907) is (3-methyl-2-oxo-1-pyridinyl)carbamothioic S-acid.
What is the SMILES notation for (3-methyl-2-oxo-1-pyridinyl)carbamothioic S-acid?
The canonical SMILES for (3-methyl-2-oxo-1-pyridinyl)carbamothioic S-acid is Cc1cccn(NC(=O)S)c1=O.
What is the InChIKey of (3-methyl-2-oxo-1-pyridinyl)carbamothioic S-acid?
The InChIKey is PKLYGJNHKNOBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2S/c1-5-3-2-4-9(6(5)10)8-7(11)12/h2-4H,1H3,(H2,8,11,12).
What are the key properties of (3-methyl-2-oxo-1-pyridinyl)carbamothioic S-acid?
(3-methyl-2-oxo-1-pyridinyl)carbamothioic S-acid has a molecular weight of 184.22 g/mol, XLogP of 0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-oxo-1-pyridinyl)carbamothioic S-acid is sourced from PubChem (CID 142113907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).