3-(4-methylphenoxy)pentanethioamide

C12H17NOS — CID 43368539

IUPAC3-(4-methylphenoxy)pentanethioamide
SMILESCCC(CC(N)=S)Oc1ccc(C)cc1
InChIInChI=1S/C12H17NOS/c1-3-10(8-12(13)15)14-11-6-4-9(2)5-7-11/h4-7,10H,3,8H2,1-2H3,(H2,13,15)
InChIKeyXZRFSTBUVNGZIR-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.83
Rot. Bonds5

About 3-(4-methylphenoxy)pentanethioamide

3-(4-methylphenoxy)pentanethioamide (PubChem CID 43368539) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 3-(4-methylphenoxy)pentanethioamide.

Molecular Properties

Compound Name3-(4-methylphenoxy)pentanethioamide
PubChem CID43368539
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name3-(4-methylphenoxy)pentanethioamide
SMILESCCC(CC(N)=S)Oc1ccc(C)cc1
InChIInChI=1S/C12H17NOS/c1-3-10(8-12(13)15)14-11-6-4-9(2)5-7-11/h4-7,10H,3,8H2,1-2H3,(H2,13,15)
InChIKeyXZRFSTBUVNGZIR-UHFFFAOYSA-N
XLogP2.83
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-propoxyphenoxy)pentanethioamide
CID 43368833
3-(3-tert-butylphenoxy)pentanethioamide
CID 43368943
2-(4-methylphenoxy)butanamide
CID 4980758
2-(4-methylphenoxy)ethanethioamide
CID 7745454
3-(2-bromo-4-fluorophenoxy)pentanethioamide
CID 43368657
1-methyl-4-(5,6,6,6-tetrafluoro-5-methylhexan-3-yl)oxybenzene
CID 58901102
N'-hydroxy-3-phenoxypentanimidamide
CID 43368248
ethyl 2-(4-methylphenoxy)butanoate
CID 64662052
1-(diethoxymethoxy)-4-methylbenzene
CID 86206447
2,3-bis(4-methylphenoxy)propan-1-ol
CID 3031029
3-(3,4-dimethylphenoxy)pentanimidamide
CID 43368304
3-(4-propoxyphenoxy)pentanimidamide
CID 43368840

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenoxy)pentanethioamide?
The IUPAC name of 3-(4-methylphenoxy)pentanethioamide (CID 43368539) is 3-(4-methylphenoxy)pentanethioamide.
What is the SMILES notation for 3-(4-methylphenoxy)pentanethioamide?
The canonical SMILES for 3-(4-methylphenoxy)pentanethioamide is CCC(CC(N)=S)Oc1ccc(C)cc1.
What is the InChIKey of 3-(4-methylphenoxy)pentanethioamide?
The InChIKey is XZRFSTBUVNGZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-3-10(8-12(13)15)14-11-6-4-9(2)5-7-11/h4-7,10H,3,8H2,1-2H3,(H2,13,15).
What are the key properties of 3-(4-methylphenoxy)pentanethioamide?
3-(4-methylphenoxy)pentanethioamide has a molecular weight of 223.34 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenoxy)pentanethioamide is sourced from PubChem (CID 43368539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).