3,3-dimethyl-2-oxobutanethioamide

C6H11NOS — CID 55281964

IUPAC3,3-dimethyl-2-oxobutanethioamide
SMILESCC(C)(C)C(=O)C(N)=S
InChIInChI=1S/C6H11NOS/c1-6(2,3)4(8)5(7)9/h1-3H3,(H2,7,9)
InChIKeyRHDCSUIVJBMHCT-UHFFFAOYSA-N
MW145.23 g/mol
LogP0.89
Rot. Bonds1

About 3,3-dimethyl-2-oxobutanethioamide

3,3-dimethyl-2-oxobutanethioamide (PubChem CID 55281964) has the molecular formula C6H11NOS and a molecular weight of 145.23 g/mol. Its IUPAC name is 3,3-dimethyl-2-oxobutanethioamide.

Molecular Properties

Compound Name3,3-dimethyl-2-oxobutanethioamide
PubChem CID55281964
Molecular FormulaC6H11NOS
Molecular Weight145.23 g/mol
Exact Mass145.06
IUPAC Name3,3-dimethyl-2-oxobutanethioamide
SMILESCC(C)(C)C(=O)C(N)=S
InChIInChI=1S/C6H11NOS/c1-6(2,3)4(8)5(7)9/h1-3H3,(H2,7,9)
InChIKeyRHDCSUIVJBMHCT-UHFFFAOYSA-N
XLogP0.89
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.23
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3,3-dimethyl-2-oxobutanethioamide?
The IUPAC name of 3,3-dimethyl-2-oxobutanethioamide (CID 55281964) is 3,3-dimethyl-2-oxobutanethioamide.
What is the SMILES notation for 3,3-dimethyl-2-oxobutanethioamide?
The canonical SMILES for 3,3-dimethyl-2-oxobutanethioamide is CC(C)(C)C(=O)C(N)=S.
What is the InChIKey of 3,3-dimethyl-2-oxobutanethioamide?
The InChIKey is RHDCSUIVJBMHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NOS/c1-6(2,3)4(8)5(7)9/h1-3H3,(H2,7,9).
What are the key properties of 3,3-dimethyl-2-oxobutanethioamide?
3,3-dimethyl-2-oxobutanethioamide has a molecular weight of 145.23 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-oxobutanethioamide is sourced from PubChem (CID 55281964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).