2-methylhexanethioamide

C7H15NS — CID 23451989

IUPAC2-methylhexanethioamide
SMILESCCCCC(C)C(N)=S
InChIInChI=1S/C7H15NS/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H2,8,9)
InChIKeyHZJTULLOJPXYQZ-UHFFFAOYSA-N
MW145.27 g/mol
LogP2.10
Rot. Bonds4

About 2-methylhexanethioamide

2-methylhexanethioamide (PubChem CID 23451989) has the molecular formula C7H15NS and a molecular weight of 145.27 g/mol. Its IUPAC name is 2-methylhexanethioamide.

Molecular Properties

Compound Name2-methylhexanethioamide
PubChem CID23451989
Molecular FormulaC7H15NS
Molecular Weight145.27 g/mol
Exact Mass145.09
IUPAC Name2-methylhexanethioamide
SMILESCCCCC(C)C(N)=S
InChIInChI=1S/C7H15NS/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H2,8,9)
InChIKeyHZJTULLOJPXYQZ-UHFFFAOYSA-N
XLogP2.10
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
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 2-methylhexanethioamide?
The IUPAC name of 2-methylhexanethioamide (CID 23451989) is 2-methylhexanethioamide.
What is the SMILES notation for 2-methylhexanethioamide?
The canonical SMILES for 2-methylhexanethioamide is CCCCC(C)C(N)=S.
What is the InChIKey of 2-methylhexanethioamide?
The InChIKey is HZJTULLOJPXYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NS/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H2,8,9).
What are the key properties of 2-methylhexanethioamide?
2-methylhexanethioamide has a molecular weight of 145.27 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexanethioamide is sourced from PubChem (CID 23451989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).