[1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide

C9H10ClN3OS — CID 24779784

IUPAC[1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCC(c1ccc(Cl)nc1)S(C)(=O)=NC#N
InChIInChI=1S/C9H10ClN3OS/c1-7(15(2,14)13-6-11)8-3-4-9(10)12-5-8/h3-5,7H,1-2H3
InChIKeyFEXDVTRZRUHVJU-UHFFFAOYSA-N
MW243.72 g/mol
LogP2.37
Rot. Bonds2

About [1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide

[1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 24779784) has the molecular formula C9H10ClN3OS and a molecular weight of 243.72 g/mol. Its IUPAC name is [1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide
PubChem CID24779784
Molecular FormulaC9H10ClN3OS
Molecular Weight243.72 g/mol
Exact Mass243.02
IUPAC Name[1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCC(c1ccc(Cl)nc1)S(C)(=O)=NC#N
InChIInChI=1S/C9H10ClN3OS/c1-7(15(2,14)13-6-11)8-3-4-9(10)12-5-8/h3-5,7H,1-2H3
InChIKeyFEXDVTRZRUHVJU-UHFFFAOYSA-N
XLogP2.37
TPSA66.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.72
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The IUPAC name of [1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide (CID 24779784) is [1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for [1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The canonical SMILES for [1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide is CC(c1ccc(Cl)nc1)S(C)(=O)=NC#N.
What is the InChIKey of [1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The InChIKey is FEXDVTRZRUHVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3OS/c1-7(15(2,14)13-6-11)8-3-4-9(10)12-5-8/h3-5,7H,1-2H3.
What are the key properties of [1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
[1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide has a molecular weight of 243.72 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 24779784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).