S-methyl N-formyl-N-(6-methoxy-3-pyridinyl)carbamothioate

C9H10N2O3S — CID 54051647

IUPACS-methyl N-formyl-N-(6-methoxy-3-pyridinyl)carbamothioate
SMILESCOc1ccc(N(C=O)C(=O)SC)cn1
InChIInChI=1S/C9H10N2O3S/c1-14-8-4-3-7(5-10-8)11(6-12)9(13)15-2/h3-6H,1-2H3
InChIKeyLTHKJUHYAFNHNF-UHFFFAOYSA-N
MW226.26 g/mol
LogP1.54
Rot. Bonds3

About S-methyl N-formyl-N-(6-methoxy-3-pyridinyl)carbamothioate

S-methyl N-formyl-N-(6-methoxy-3-pyridinyl)carbamothioate (PubChem CID 54051647) has the molecular formula C9H10N2O3S and a molecular weight of 226.26 g/mol. Its IUPAC name is S-methyl N-formyl-N-(6-methoxy-3-pyridinyl)carbamothioate.

Molecular Properties

Compound NameS-methyl N-formyl-N-(6-methoxy-3-pyridinyl)carbamothioate
PubChem CID54051647
Molecular FormulaC9H10N2O3S
Molecular Weight226.26 g/mol
Exact Mass226.04
IUPAC NameS-methyl N-formyl-N-(6-methoxy-3-pyridinyl)carbamothioate
SMILESCOc1ccc(N(C=O)C(=O)SC)cn1
InChIInChI=1S/C9H10N2O3S/c1-14-8-4-3-7(5-10-8)11(6-12)9(13)15-2/h3-6H,1-2H3
InChIKeyLTHKJUHYAFNHNF-UHFFFAOYSA-N
XLogP1.54
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl N-formyl-N-(6-methoxy-3-pyridinyl)carbamothioate?
The IUPAC name of S-methyl N-formyl-N-(6-methoxy-3-pyridinyl)carbamothioate (CID 54051647) is S-methyl N-formyl-N-(6-methoxy-3-pyridinyl)carbamothioate.
What is the SMILES notation for S-methyl N-formyl-N-(6-methoxy-3-pyridinyl)carbamothioate?
The canonical SMILES for S-methyl N-formyl-N-(6-methoxy-3-pyridinyl)carbamothioate is COc1ccc(N(C=O)C(=O)SC)cn1.
What is the InChIKey of S-methyl N-formyl-N-(6-methoxy-3-pyridinyl)carbamothioate?
The InChIKey is LTHKJUHYAFNHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3S/c1-14-8-4-3-7(5-10-8)11(6-12)9(13)15-2/h3-6H,1-2H3.
What are the key properties of S-methyl N-formyl-N-(6-methoxy-3-pyridinyl)carbamothioate?
S-methyl N-formyl-N-(6-methoxy-3-pyridinyl)carbamothioate has a molecular weight of 226.26 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-formyl-N-(6-methoxy-3-pyridinyl)carbamothioate is sourced from PubChem (CID 54051647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).