4-hydroxy-3,3-dimethylbutanethioamide

C6H13NOS — CID 164649263

IUPAC4-hydroxy-3,3-dimethylbutanethioamide
SMILESCC(C)(CO)CC(N)=S
InChIInChI=1S/C6H13NOS/c1-6(2,4-8)3-5(7)9/h8H,3-4H2,1-2H3,(H2,7,9)
InChIKeyFOSMPAZDKRBOKH-UHFFFAOYSA-N
MW147.24 g/mol
LogP0.68
Rot. Bonds3

About 4-hydroxy-3,3-dimethylbutanethioamide

4-hydroxy-3,3-dimethylbutanethioamide (PubChem CID 164649263) has the molecular formula C6H13NOS and a molecular weight of 147.24 g/mol. Its IUPAC name is 4-hydroxy-3,3-dimethylbutanethioamide.

Molecular Properties

Compound Name4-hydroxy-3,3-dimethylbutanethioamide
PubChem CID164649263
Molecular FormulaC6H13NOS
Molecular Weight147.24 g/mol
Exact Mass147.07
IUPAC Name4-hydroxy-3,3-dimethylbutanethioamide
SMILESCC(C)(CO)CC(N)=S
InChIInChI=1S/C6H13NOS/c1-6(2,4-8)3-5(7)9/h8H,3-4H2,1-2H3,(H2,7,9)
InChIKeyFOSMPAZDKRBOKH-UHFFFAOYSA-N
XLogP0.68
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.24
LogP ≤ 50.68
H-Bond Donors ≤ 52
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 4-hydroxy-3,3-dimethylbutanethioamide?
The IUPAC name of 4-hydroxy-3,3-dimethylbutanethioamide (CID 164649263) is 4-hydroxy-3,3-dimethylbutanethioamide.
What is the SMILES notation for 4-hydroxy-3,3-dimethylbutanethioamide?
The canonical SMILES for 4-hydroxy-3,3-dimethylbutanethioamide is CC(C)(CO)CC(N)=S.
What is the InChIKey of 4-hydroxy-3,3-dimethylbutanethioamide?
The InChIKey is FOSMPAZDKRBOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NOS/c1-6(2,4-8)3-5(7)9/h8H,3-4H2,1-2H3,(H2,7,9).
What are the key properties of 4-hydroxy-3,3-dimethylbutanethioamide?
4-hydroxy-3,3-dimethylbutanethioamide has a molecular weight of 147.24 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,3-dimethylbutanethioamide is sourced from PubChem (CID 164649263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).