[1-(5-fluoro-6-methylsulfanyl-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide

C10H12FN3OS2 — CID 24990068

IUPAC[1-(5-fluoro-6-methylsulfanyl-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCSc1ncc(C(C)S(C)(=O)=NC#N)cc1F
InChIInChI=1S/C10H12FN3OS2/c1-7(17(3,15)14-6-12)8-4-9(11)10(16-2)13-5-8/h4-5,7H,1-3H3
InChIKeyYTWLPLMUWXPZGC-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.58
Rot. Bonds3

About [1-(5-fluoro-6-methylsulfanyl-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide

[1-(5-fluoro-6-methylsulfanyl-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 24990068) has the molecular formula C10H12FN3OS2 and a molecular weight of 273.36 g/mol. Its IUPAC name is [1-(5-fluoro-6-methylsulfanyl-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[1-(5-fluoro-6-methylsulfanyl-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide
PubChem CID24990068
Molecular FormulaC10H12FN3OS2
Molecular Weight273.36 g/mol
Exact Mass273.04
IUPAC Name[1-(5-fluoro-6-methylsulfanyl-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCSc1ncc(C(C)S(C)(=O)=NC#N)cc1F
InChIInChI=1S/C10H12FN3OS2/c1-7(17(3,15)14-6-12)8-4-9(11)10(16-2)13-5-8/h4-5,7H,1-3H3
InChIKeyYTWLPLMUWXPZGC-UHFFFAOYSA-N
XLogP2.58
TPSA66.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(5-fluoro-6-methylsulfanyl-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The IUPAC name of [1-(5-fluoro-6-methylsulfanyl-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide (CID 24990068) is [1-(5-fluoro-6-methylsulfanyl-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for [1-(5-fluoro-6-methylsulfanyl-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The canonical SMILES for [1-(5-fluoro-6-methylsulfanyl-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide is CSc1ncc(C(C)S(C)(=O)=NC#N)cc1F.
What is the InChIKey of [1-(5-fluoro-6-methylsulfanyl-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The InChIKey is YTWLPLMUWXPZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3OS2/c1-7(17(3,15)14-6-12)8-4-9(11)10(16-2)13-5-8/h4-5,7H,1-3H3.
What are the key properties of [1-(5-fluoro-6-methylsulfanyl-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
[1-(5-fluoro-6-methylsulfanyl-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide has a molecular weight of 273.36 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-fluoro-6-methylsulfanyl-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 24990068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).