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

C9H9N3S2 — CID 3002238

IUPAC2-(2-cyanoethylsulfanyl)pyridine-4-carbothioamide
SMILESN#CCCSc1cc(C(N)=S)ccn1
InChIInChI=1S/C9H9N3S2/c10-3-1-5-14-8-6-7(9(11)13)2-4-12-8/h2,4,6H,1,5H2,(H2,11,13)
InChIKeyBUWVQJDFOGZYQQ-UHFFFAOYSA-N
MW223.33 g/mol
LogP1.72
Rot. Bonds4

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

2-(2-cyanoethylsulfanyl)pyridine-4-carbothioamide (PubChem CID 3002238) has the molecular formula C9H9N3S2 and a molecular weight of 223.33 g/mol. Its IUPAC name is 2-(2-cyanoethylsulfanyl)pyridine-4-carbothioamide.

Molecular Properties

Compound Name2-(2-cyanoethylsulfanyl)pyridine-4-carbothioamide
PubChem CID3002238
Molecular FormulaC9H9N3S2
Molecular Weight223.33 g/mol
Exact Mass223.02
IUPAC Name2-(2-cyanoethylsulfanyl)pyridine-4-carbothioamide
SMILESN#CCCSc1cc(C(N)=S)ccn1
InChIInChI=1S/C9H9N3S2/c10-3-1-5-14-8-6-7(9(11)13)2-4-12-8/h2,4,6H,1,5H2,(H2,11,13)
InChIKeyBUWVQJDFOGZYQQ-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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Related Compounds

2-(4-cyanobutylsulfanyl)pyridine-4-carboxylic acid
CID 61301256
2-[(4-bromophenyl)methylsulfanyl]pyridine-4-carbothioamide
CID 3002199
2-propylsulfanylpyridine-4-carboxamide
CID 22298978
2-(2-hydroxyethylsulfanyl)pyridine-4-carboxylic acid
CID 43409604
2-propylsulfanylpyridine-4-carbohydrazide
CID 175031820
[2-(2-cyanoethyl)-4-pyridinyl] carbamodithioate
CID 150006465
2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carbothioamide
CID 63695419
2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid
CID 65480703
5-pyridin-2-ylsulfanylpentanenitrile
CID 19843929
3-(1,3-oxazol-2-ylsulfanyl)propanenitrile
CID 106922507
3-(2-cyanoethylsulfanyl)propanenitrile;thiourea
CID 161135172
2-(2,2,2-trifluoroethoxy)pyridine-4-carbothioamide
CID 24697236

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanoethylsulfanyl)pyridine-4-carbothioamide?
The IUPAC name of 2-(2-cyanoethylsulfanyl)pyridine-4-carbothioamide (CID 3002238) is 2-(2-cyanoethylsulfanyl)pyridine-4-carbothioamide.
What is the SMILES notation for 2-(2-cyanoethylsulfanyl)pyridine-4-carbothioamide?
The canonical SMILES for 2-(2-cyanoethylsulfanyl)pyridine-4-carbothioamide is N#CCCSc1cc(C(N)=S)ccn1.
What is the InChIKey of 2-(2-cyanoethylsulfanyl)pyridine-4-carbothioamide?
The InChIKey is BUWVQJDFOGZYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S2/c10-3-1-5-14-8-6-7(9(11)13)2-4-12-8/h2,4,6H,1,5H2,(H2,11,13).
What are the key properties of 2-(2-cyanoethylsulfanyl)pyridine-4-carbothioamide?
2-(2-cyanoethylsulfanyl)pyridine-4-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 2-(2-cyanoethylsulfanyl)pyridine-4-carbothioamide is sourced from PubChem (CID 3002238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).