4,4-dimethylpentanethioamide

C7H15NS — CID 61481159

IUPAC4,4-dimethylpentanethioamide
SMILESCC(C)(C)CCC(N)=S
InChIInChI=1S/C7H15NS/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3,(H2,8,9)
InChIKeyJLIXPBIWYYAFJQ-UHFFFAOYSA-N
MW145.27 g/mol
LogP2.10
Rot. Bonds2

About 4,4-dimethylpentanethioamide

4,4-dimethylpentanethioamide (PubChem CID 61481159) has the molecular formula C7H15NS and a molecular weight of 145.27 g/mol. Its IUPAC name is 4,4-dimethylpentanethioamide.

Molecular Properties

Compound Name4,4-dimethylpentanethioamide
PubChem CID61481159
Molecular FormulaC7H15NS
Molecular Weight145.27 g/mol
Exact Mass145.09
IUPAC Name4,4-dimethylpentanethioamide
SMILESCC(C)(C)CCC(N)=S
InChIInChI=1S/C7H15NS/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3,(H2,8,9)
InChIKeyJLIXPBIWYYAFJQ-UHFFFAOYSA-N
XLogP2.10
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.27
LogP ≤ 52.10
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 4,4-dimethylpentanethioamide?
The IUPAC name of 4,4-dimethylpentanethioamide (CID 61481159) is 4,4-dimethylpentanethioamide.
What is the SMILES notation for 4,4-dimethylpentanethioamide?
The canonical SMILES for 4,4-dimethylpentanethioamide is CC(C)(C)CCC(N)=S.
What is the InChIKey of 4,4-dimethylpentanethioamide?
The InChIKey is JLIXPBIWYYAFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NS/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3,(H2,8,9).
What are the key properties of 4,4-dimethylpentanethioamide?
4,4-dimethylpentanethioamide has a molecular weight of 145.27 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpentanethioamide is sourced from PubChem (CID 61481159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).