4-butan-2-ylsulfanylpyridine-2-carbothioamide

C10H14N2S2 — CID 3001430

IUPAC4-butan-2-ylsulfanylpyridine-2-carbothioamide
SMILESCCC(C)Sc1ccnc(C(N)=S)c1
InChIInChI=1S/C10H14N2S2/c1-3-7(2)14-8-4-5-12-9(6-8)10(11)13/h4-7H,3H2,1-2H3,(H2,11,13)
InChIKeyODEYVYUWFKWGQH-UHFFFAOYSA-N
MW226.37 g/mol
LogP2.61
Rot. Bonds4

About 4-butan-2-ylsulfanylpyridine-2-carbothioamide

4-butan-2-ylsulfanylpyridine-2-carbothioamide (PubChem CID 3001430) has the molecular formula C10H14N2S2 and a molecular weight of 226.37 g/mol. Its IUPAC name is 4-butan-2-ylsulfanylpyridine-2-carbothioamide.

Molecular Properties

Compound Name4-butan-2-ylsulfanylpyridine-2-carbothioamide
PubChem CID3001430
Molecular FormulaC10H14N2S2
Molecular Weight226.37 g/mol
Exact Mass226.06
IUPAC Name4-butan-2-ylsulfanylpyridine-2-carbothioamide
SMILESCCC(C)Sc1ccnc(C(N)=S)c1
InChIInChI=1S/C10H14N2S2/c1-3-7(2)14-8-4-5-12-9(6-8)10(11)13/h4-7H,3H2,1-2H3,(H2,11,13)
InChIKeyODEYVYUWFKWGQH-UHFFFAOYSA-N
XLogP2.61
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylsulfanylpyridine-2-carbothioamide?
The IUPAC name of 4-butan-2-ylsulfanylpyridine-2-carbothioamide (CID 3001430) is 4-butan-2-ylsulfanylpyridine-2-carbothioamide.
What is the SMILES notation for 4-butan-2-ylsulfanylpyridine-2-carbothioamide?
The canonical SMILES for 4-butan-2-ylsulfanylpyridine-2-carbothioamide is CCC(C)Sc1ccnc(C(N)=S)c1.
What is the InChIKey of 4-butan-2-ylsulfanylpyridine-2-carbothioamide?
The InChIKey is ODEYVYUWFKWGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S2/c1-3-7(2)14-8-4-5-12-9(6-8)10(11)13/h4-7H,3H2,1-2H3,(H2,11,13).
What are the key properties of 4-butan-2-ylsulfanylpyridine-2-carbothioamide?
4-butan-2-ylsulfanylpyridine-2-carbothioamide has a molecular weight of 226.37 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylsulfanylpyridine-2-carbothioamide is sourced from PubChem (CID 3001430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).