6-tert-butylsulfanylpyridine-3-carbothioamide

C10H14N2S2 — CID 71756977

IUPAC6-tert-butylsulfanylpyridine-3-carbothioamide
SMILESCC(C)(C)Sc1ccc(C(N)=S)cn1
InChIInChI=1S/C10H14N2S2/c1-10(2,3)14-8-5-4-7(6-12-8)9(11)13/h4-6H,1-3H3,(H2,11,13)
InChIKeyOSBQNTBWBYOGPF-UHFFFAOYSA-N
MW226.37 g/mol
LogP2.61
Rot. Bonds2

About 6-tert-butylsulfanylpyridine-3-carbothioamide

6-tert-butylsulfanylpyridine-3-carbothioamide (PubChem CID 71756977) has the molecular formula C10H14N2S2 and a molecular weight of 226.37 g/mol. Its IUPAC name is 6-tert-butylsulfanylpyridine-3-carbothioamide.

Molecular Properties

Compound Name6-tert-butylsulfanylpyridine-3-carbothioamide
PubChem CID71756977
Molecular FormulaC10H14N2S2
Molecular Weight226.37 g/mol
Exact Mass226.06
IUPAC Name6-tert-butylsulfanylpyridine-3-carbothioamide
SMILESCC(C)(C)Sc1ccc(C(N)=S)cn1
InChIInChI=1S/C10H14N2S2/c1-10(2,3)14-8-5-4-7(6-12-8)9(11)13/h4-6H,1-3H3,(H2,11,13)
InChIKeyOSBQNTBWBYOGPF-UHFFFAOYSA-N
XLogP2.61
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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 6-tert-butylsulfanylpyridine-3-carbothioamide?
The IUPAC name of 6-tert-butylsulfanylpyridine-3-carbothioamide (CID 71756977) is 6-tert-butylsulfanylpyridine-3-carbothioamide.
What is the SMILES notation for 6-tert-butylsulfanylpyridine-3-carbothioamide?
The canonical SMILES for 6-tert-butylsulfanylpyridine-3-carbothioamide is CC(C)(C)Sc1ccc(C(N)=S)cn1.
What is the InChIKey of 6-tert-butylsulfanylpyridine-3-carbothioamide?
The InChIKey is OSBQNTBWBYOGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S2/c1-10(2,3)14-8-5-4-7(6-12-8)9(11)13/h4-6H,1-3H3,(H2,11,13).
What are the key properties of 6-tert-butylsulfanylpyridine-3-carbothioamide?
6-tert-butylsulfanylpyridine-3-carbothioamide has a molecular weight of 226.37 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butylsulfanylpyridine-3-carbothioamide is sourced from PubChem (CID 71756977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).