N-methylbutanethioamide

C5H11NS — CID 12732049

IUPACN-methylbutanethioamide
SMILESCCCC(=S)NC
InChIInChI=1S/C5H11NS/c1-3-4-5(7)6-2/h3-4H2,1-2H3,(H,6,7)
InChIKeyZOCWQHYSVVMYCR-UHFFFAOYSA-N
MW117.22 g/mol
LogP1.33
Rot. Bonds2

About N-methylbutanethioamide

N-methylbutanethioamide (PubChem CID 12732049) has the molecular formula C5H11NS and a molecular weight of 117.22 g/mol. Its IUPAC name is N-methylbutanethioamide.

Molecular Properties

Compound NameN-methylbutanethioamide
PubChem CID12732049
Molecular FormulaC5H11NS
Molecular Weight117.22 g/mol
Exact Mass117.06
IUPAC NameN-methylbutanethioamide
SMILESCCCC(=S)NC
InChIInChI=1S/C5H11NS/c1-3-4-5(7)6-2/h3-4H2,1-2H3,(H,6,7)
InChIKeyZOCWQHYSVVMYCR-UHFFFAOYSA-N
XLogP1.33
TPSA12.03 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 ≤ 51.33
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 N-methylbutanethioamide?
The IUPAC name of N-methylbutanethioamide (CID 12732049) is N-methylbutanethioamide.
What is the SMILES notation for N-methylbutanethioamide?
The canonical SMILES for N-methylbutanethioamide is CCCC(=S)NC.
What is the InChIKey of N-methylbutanethioamide?
The InChIKey is ZOCWQHYSVVMYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NS/c1-3-4-5(7)6-2/h3-4H2,1-2H3,(H,6,7).
What are the key properties of N-methylbutanethioamide?
N-methylbutanethioamide has a molecular weight of 117.22 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylbutanethioamide is sourced from PubChem (CID 12732049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).