2-methylbutanethioamide

C5H11NS — CID 16726452

IUPAC2-methylbutanethioamide
SMILESCCC(C)C(N)=S
InChIInChI=1S/C5H11NS/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H2,6,7)
InChIKeyBHPAXKBSATVOQB-UHFFFAOYSA-N
MW117.22 g/mol
LogP1.32
Rot. Bonds2

About 2-methylbutanethioamide

2-methylbutanethioamide (PubChem CID 16726452) has the molecular formula C5H11NS and a molecular weight of 117.22 g/mol. Its IUPAC name is 2-methylbutanethioamide.

Molecular Properties

Compound Name2-methylbutanethioamide
PubChem CID16726452
Molecular FormulaC5H11NS
Molecular Weight117.22 g/mol
Exact Mass117.06
IUPAC Name2-methylbutanethioamide
SMILESCCC(C)C(N)=S
InChIInChI=1S/C5H11NS/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H2,6,7)
InChIKeyBHPAXKBSATVOQB-UHFFFAOYSA-N
XLogP1.32
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.22
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-methylbutanethioamide?
The IUPAC name of 2-methylbutanethioamide (CID 16726452) is 2-methylbutanethioamide.
What is the SMILES notation for 2-methylbutanethioamide?
The canonical SMILES for 2-methylbutanethioamide is CCC(C)C(N)=S.
What is the InChIKey of 2-methylbutanethioamide?
The InChIKey is BHPAXKBSATVOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NS/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H2,6,7).
What are the key properties of 2-methylbutanethioamide?
2-methylbutanethioamide has a molecular weight of 117.22 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutanethioamide is sourced from PubChem (CID 16726452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).