2-pyridin-2-ylbutanethioamide;hydrochloride

C9H13ClN2S — CID 90471490

IUPAC2-pyridin-2-ylbutanethioamide;hydrochloride
SMILESCCC(C(N)=S)c1ccccn1.Cl
InChIInChI=1S/C9H12N2S.ClH/c1-2-7(9(10)12)8-5-3-4-6-11-8;/h3-7H,2H2,1H3,(H2,10,12);1H
InChIKeyHNHUULCIDMFRCJ-UHFFFAOYSA-N
MW216.74 g/mol
LogP2.28
Rot. Bonds3

About 2-pyridin-2-ylbutanethioamide;hydrochloride

2-pyridin-2-ylbutanethioamide;hydrochloride (PubChem CID 90471490) has the molecular formula C9H13ClN2S and a molecular weight of 216.74 g/mol. Its IUPAC name is 2-pyridin-2-ylbutanethioamide;hydrochloride.

Molecular Properties

Compound Name2-pyridin-2-ylbutanethioamide;hydrochloride
PubChem CID90471490
Molecular FormulaC9H13ClN2S
Molecular Weight216.74 g/mol
Exact Mass216.05
IUPAC Name2-pyridin-2-ylbutanethioamide;hydrochloride
SMILESCCC(C(N)=S)c1ccccn1.Cl
InChIInChI=1S/C9H12N2S.ClH/c1-2-7(9(10)12)8-5-3-4-6-11-8;/h3-7H,2H2,1H3,(H2,10,12);1H
InChIKeyHNHUULCIDMFRCJ-UHFFFAOYSA-N
XLogP2.28
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.74
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dipyridin-2-ylethanethioamide
CID 3035355
(1S)-1-pyridin-2-ylpropan-1-amine;dihydrochloride
CID 122236499
ethane;2-pentan-3-ylpyridine
CID 142883968
3-pyridin-2-yldecan-4-one
CID 151300777
2-methyl-1-pyridin-2-ylbutan-1-ol
CID 79444533
4-ethyl-2-pyridin-2-ylhexan-3-one
CID 66448746
(1S)-1-pyridin-2-ylethanol;hydrochloride
CID 71757448
N-cyclohexyl-2-pyridin-2-ylbutanamide
CID 21278990
(2R)-2-amino-2-pyridin-2-ylethanol;hydrochloride
CID 86306039
methyl 2-pyridin-2-yl-3-sulfanylpropanoate
CID 117241525
2-pyridin-2-ylheptanediamide
CID 66894165
2-pyridin-2-ylpropan-1-amine
CID 21481533

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-ylbutanethioamide;hydrochloride?
The IUPAC name of 2-pyridin-2-ylbutanethioamide;hydrochloride (CID 90471490) is 2-pyridin-2-ylbutanethioamide;hydrochloride.
What is the SMILES notation for 2-pyridin-2-ylbutanethioamide;hydrochloride?
The canonical SMILES for 2-pyridin-2-ylbutanethioamide;hydrochloride is CCC(C(N)=S)c1ccccn1.Cl.
What is the InChIKey of 2-pyridin-2-ylbutanethioamide;hydrochloride?
The InChIKey is HNHUULCIDMFRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S.ClH/c1-2-7(9(10)12)8-5-3-4-6-11-8;/h3-7H,2H2,1H3,(H2,10,12);1H.
What are the key properties of 2-pyridin-2-ylbutanethioamide;hydrochloride?
2-pyridin-2-ylbutanethioamide;hydrochloride has a molecular weight of 216.74 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-ylbutanethioamide;hydrochloride is sourced from PubChem (CID 90471490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).