3-methylbutanethioamide

C5H11NS — CID 3034257

IUPAC3-methylbutanethioamide
SMILESCC(C)CC(N)=S
InChIInChI=1S/C5H11NS/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H2,6,7)
InChIKeyNFWCTMFZCLAVSD-UHFFFAOYSA-N
MW117.22 g/mol
LogP1.32
Rot. Bonds2

About 3-methylbutanethioamide

3-methylbutanethioamide (PubChem CID 3034257) has the molecular formula C5H11NS and a molecular weight of 117.22 g/mol. Its IUPAC name is 3-methylbutanethioamide.

Molecular Properties

Compound Name3-methylbutanethioamide
PubChem CID3034257
Molecular FormulaC5H11NS
Molecular Weight117.22 g/mol
Exact Mass117.06
IUPAC Name3-methylbutanethioamide
SMILESCC(C)CC(N)=S
InChIInChI=1S/C5H11NS/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H2,6,7)
InChIKeyNFWCTMFZCLAVSD-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 3-methylbutanethioamide?
The IUPAC name of 3-methylbutanethioamide (CID 3034257) is 3-methylbutanethioamide.
What is the SMILES notation for 3-methylbutanethioamide?
The canonical SMILES for 3-methylbutanethioamide is CC(C)CC(N)=S.
What is the InChIKey of 3-methylbutanethioamide?
The InChIKey is NFWCTMFZCLAVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NS/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H2,6,7).
What are the key properties of 3-methylbutanethioamide?
3-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 3-methylbutanethioamide is sourced from PubChem (CID 3034257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).