S-methyl 6-carbamoylpyridine-2-carbothioate

C8H8N2O2S — CID 86063595

IUPACS-methyl 6-carbamoylpyridine-2-carbothioate
SMILESCSC(=O)c1cccc(C(N)=O)n1
InChIInChI=1S/C8H8N2O2S/c1-13-8(12)6-4-2-3-5(10-6)7(9)11/h2-4H,1H3,(H2,9,11)
InChIKeyPUKQCIPGDBFGRU-UHFFFAOYSA-N
MW196.23 g/mol
LogP0.68
Rot. Bonds2

About S-methyl 6-carbamoylpyridine-2-carbothioate

S-methyl 6-carbamoylpyridine-2-carbothioate (PubChem CID 86063595) has the molecular formula C8H8N2O2S and a molecular weight of 196.23 g/mol. Its IUPAC name is S-methyl 6-carbamoylpyridine-2-carbothioate.

Molecular Properties

Compound NameS-methyl 6-carbamoylpyridine-2-carbothioate
PubChem CID86063595
Molecular FormulaC8H8N2O2S
Molecular Weight196.23 g/mol
Exact Mass196.03
IUPAC NameS-methyl 6-carbamoylpyridine-2-carbothioate
SMILESCSC(=O)c1cccc(C(N)=O)n1
InChIInChI=1S/C8H8N2O2S/c1-13-8(12)6-4-2-3-5(10-6)7(9)11/h2-4H,1H3,(H2,9,11)
InChIKeyPUKQCIPGDBFGRU-UHFFFAOYSA-N
XLogP0.68
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl 6-carbamoylpyridine-2-carbothioate?
The IUPAC name of S-methyl 6-carbamoylpyridine-2-carbothioate (CID 86063595) is S-methyl 6-carbamoylpyridine-2-carbothioate.
What is the SMILES notation for S-methyl 6-carbamoylpyridine-2-carbothioate?
The canonical SMILES for S-methyl 6-carbamoylpyridine-2-carbothioate is CSC(=O)c1cccc(C(N)=O)n1.
What is the InChIKey of S-methyl 6-carbamoylpyridine-2-carbothioate?
The InChIKey is PUKQCIPGDBFGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2S/c1-13-8(12)6-4-2-3-5(10-6)7(9)11/h2-4H,1H3,(H2,9,11).
What are the key properties of S-methyl 6-carbamoylpyridine-2-carbothioate?
S-methyl 6-carbamoylpyridine-2-carbothioate has a molecular weight of 196.23 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 6-carbamoylpyridine-2-carbothioate is sourced from PubChem (CID 86063595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).