[(6-chloro-5-methoxy-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide

C9H10ClN3O2S — CID 24990069

IUPAC[(6-chloro-5-methoxy-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCOc1cc(CS(C)(=O)=NC#N)cnc1Cl
InChIInChI=1S/C9H10ClN3O2S/c1-15-8-3-7(4-12-9(8)10)5-16(2,14)13-6-11/h3-4H,5H2,1-2H3
InChIKeyJCTAKHZINLFVTQ-UHFFFAOYSA-N
MW259.72 g/mol
LogP1.82
Rot. Bonds3

About [(6-chloro-5-methoxy-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide

[(6-chloro-5-methoxy-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 24990069) has the molecular formula C9H10ClN3O2S and a molecular weight of 259.72 g/mol. Its IUPAC name is [(6-chloro-5-methoxy-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[(6-chloro-5-methoxy-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide
PubChem CID24990069
Molecular FormulaC9H10ClN3O2S
Molecular Weight259.72 g/mol
Exact Mass259.02
IUPAC Name[(6-chloro-5-methoxy-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCOc1cc(CS(C)(=O)=NC#N)cnc1Cl
InChIInChI=1S/C9H10ClN3O2S/c1-15-8-3-7(4-12-9(8)10)5-16(2,14)13-6-11/h3-4H,5H2,1-2H3
InChIKeyJCTAKHZINLFVTQ-UHFFFAOYSA-N
XLogP1.82
TPSA75.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.72
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6-chloro-5-methoxy-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The IUPAC name of [(6-chloro-5-methoxy-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide (CID 24990069) is [(6-chloro-5-methoxy-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for [(6-chloro-5-methoxy-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The canonical SMILES for [(6-chloro-5-methoxy-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide is COc1cc(CS(C)(=O)=NC#N)cnc1Cl.
What is the InChIKey of [(6-chloro-5-methoxy-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The InChIKey is JCTAKHZINLFVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O2S/c1-15-8-3-7(4-12-9(8)10)5-16(2,14)13-6-11/h3-4H,5H2,1-2H3.
What are the key properties of [(6-chloro-5-methoxy-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
[(6-chloro-5-methoxy-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide has a molecular weight of 259.72 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-chloro-5-methoxy-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 24990069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).