4-(2-cyanoethylsulfanyl)pyridine-2-carbothioamide

C9H9N3S2 — CID 3002241

IUPAC4-(2-cyanoethylsulfanyl)pyridine-2-carbothioamide
SMILESN#CCCSc1ccnc(C(N)=S)c1
InChIInChI=1S/C9H9N3S2/c10-3-1-5-14-7-2-4-12-8(6-7)9(11)13/h2,4,6H,1,5H2,(H2,11,13)
InChIKeyGFJKKNOSXSNIDE-UHFFFAOYSA-N
MW223.33 g/mol
LogP1.72
Rot. Bonds4

About 4-(2-cyanoethylsulfanyl)pyridine-2-carbothioamide

4-(2-cyanoethylsulfanyl)pyridine-2-carbothioamide (PubChem CID 3002241) has the molecular formula C9H9N3S2 and a molecular weight of 223.33 g/mol. Its IUPAC name is 4-(2-cyanoethylsulfanyl)pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-(2-cyanoethylsulfanyl)pyridine-2-carbothioamide
PubChem CID3002241
Molecular FormulaC9H9N3S2
Molecular Weight223.33 g/mol
Exact Mass223.02
IUPAC Name4-(2-cyanoethylsulfanyl)pyridine-2-carbothioamide
SMILESN#CCCSc1ccnc(C(N)=S)c1
InChIInChI=1S/C9H9N3S2/c10-3-1-5-14-7-2-4-12-8(6-7)9(11)13/h2,4,6H,1,5H2,(H2,11,13)
InChIKeyGFJKKNOSXSNIDE-UHFFFAOYSA-N
XLogP1.72
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.33
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanoethylsulfanyl)pyridine-2-carbothioamide?
The IUPAC name of 4-(2-cyanoethylsulfanyl)pyridine-2-carbothioamide (CID 3002241) is 4-(2-cyanoethylsulfanyl)pyridine-2-carbothioamide.
What is the SMILES notation for 4-(2-cyanoethylsulfanyl)pyridine-2-carbothioamide?
The canonical SMILES for 4-(2-cyanoethylsulfanyl)pyridine-2-carbothioamide is N#CCCSc1ccnc(C(N)=S)c1.
What is the InChIKey of 4-(2-cyanoethylsulfanyl)pyridine-2-carbothioamide?
The InChIKey is GFJKKNOSXSNIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S2/c10-3-1-5-14-7-2-4-12-8(6-7)9(11)13/h2,4,6H,1,5H2,(H2,11,13).
What are the key properties of 4-(2-cyanoethylsulfanyl)pyridine-2-carbothioamide?
4-(2-cyanoethylsulfanyl)pyridine-2-carbothioamide has a molecular weight of 223.33 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanoethylsulfanyl)pyridine-2-carbothioamide is sourced from PubChem (CID 3002241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).