3-methylhexanethioamide

C7H15NS — CID 62266402

IUPAC3-methylhexanethioamide
SMILESCCCC(C)CC(N)=S
InChIInChI=1S/C7H15NS/c1-3-4-6(2)5-7(8)9/h6H,3-5H2,1-2H3,(H2,8,9)
InChIKeyZXALWQQIFIVFMC-UHFFFAOYSA-N
MW145.27 g/mol
LogP2.10
Rot. Bonds4

About 3-methylhexanethioamide

3-methylhexanethioamide (PubChem CID 62266402) has the molecular formula C7H15NS and a molecular weight of 145.27 g/mol. Its IUPAC name is 3-methylhexanethioamide.

Molecular Properties

Compound Name3-methylhexanethioamide
PubChem CID62266402
Molecular FormulaC7H15NS
Molecular Weight145.27 g/mol
Exact Mass145.09
IUPAC Name3-methylhexanethioamide
SMILESCCCC(C)CC(N)=S
InChIInChI=1S/C7H15NS/c1-3-4-6(2)5-7(8)9/h6H,3-5H2,1-2H3,(H2,8,9)
InChIKeyZXALWQQIFIVFMC-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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Related Compounds

3-methylpentanethioamide
CID 54078997
N'-hydroxy-3-methylhexanimidamide
CID 76589131
(3R)-5-amino-3-methyl-5-sulfanylidenepentanamide
CID 173060911
4-methylheptane
CID 91413347
4-methylheptane
CID 11512
3-[2-methylpentyl(propan-2-yl)amino]propanethioamide
CID 62265710
3-[2-hydroxyethyl(methyl)amino]butanethioamide
CID 60961415
3-ethylpentanethioamide
CID 82925647
ethane;4-methylheptan-2-one
CID 142986053
3-methylhexanoate
CID 22322574
5-methyl-3-propan-2-yloct-2-ene
CID 123290549
3-(diethylamino)butanethioamide
CID 60913330

Frequently Asked Questions

What is the IUPAC name of 3-methylhexanethioamide?
The IUPAC name of 3-methylhexanethioamide (CID 62266402) is 3-methylhexanethioamide.
What is the SMILES notation for 3-methylhexanethioamide?
The canonical SMILES for 3-methylhexanethioamide is CCCC(C)CC(N)=S.
What is the InChIKey of 3-methylhexanethioamide?
The InChIKey is ZXALWQQIFIVFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NS/c1-3-4-6(2)5-7(8)9/h6H,3-5H2,1-2H3,(H2,8,9).
What are the key properties of 3-methylhexanethioamide?
3-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 3-methylhexanethioamide is sourced from PubChem (CID 62266402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).