5-(2,4,6-trimethylphenoxy)pentanethioamide

C14H21NOS — CID 54966598

IUPAC5-(2,4,6-trimethylphenoxy)pentanethioamide
SMILESCc1cc(C)c(OCCCCC(N)=S)c(C)c1
InChIInChI=1S/C14H21NOS/c1-10-8-11(2)14(12(3)9-10)16-7-5-4-6-13(15)17/h8-9H,4-7H2,1-3H3,(H2,15,17)
InChIKeyWXPGPKOJIDSTPQ-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.45
Rot. Bonds6

About 5-(2,4,6-trimethylphenoxy)pentanethioamide

5-(2,4,6-trimethylphenoxy)pentanethioamide (PubChem CID 54966598) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 5-(2,4,6-trimethylphenoxy)pentanethioamide.

Molecular Properties

Compound Name5-(2,4,6-trimethylphenoxy)pentanethioamide
PubChem CID54966598
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name5-(2,4,6-trimethylphenoxy)pentanethioamide
SMILESCc1cc(C)c(OCCCCC(N)=S)c(C)c1
InChIInChI=1S/C14H21NOS/c1-10-8-11(2)14(12(3)9-10)16-7-5-4-6-13(15)17/h8-9H,4-7H2,1-3H3,(H2,15,17)
InChIKeyWXPGPKOJIDSTPQ-UHFFFAOYSA-N
XLogP3.45
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(2,4,6-trimethylphenoxy)pentan-1-ol
CID 62228821
5-(2,4,6-trichlorophenoxy)pentanethioamide
CID 54966446
ethane;2-hexoxy-1,3,5-trimethylbenzene
CID 143283157
5-(5-bromo-2-methylphenoxy)pentanethioamide
CID 107283880
2,2-dimethyl-3-(2,4,6-trimethylphenoxy)propanethioamide
CID 82087771
4-(3-fluoropropoxy)-3,5-dimethylbenzenecarbothioamide
CID 81105439
2-hydroxyethyl-[5-(2,4,6-trimethylphenoxy)pentyl]azanium
CID 2249854
5-(2,4-dimethyl-6-nitrophenoxy)pentanimidamide
CID 62099014
N'-methyl-4-(2,4,6-trimethylphenoxy)butanehydrazide
CID 116820749
2-methyl-4-(2,4,6-trimethylphenoxy)butan-2-ol
CID 79360580
3-(2,4,6-trimethylanilino)propanethioamide
CID 82080350
1-amino-4-(2,4,6-trimethylphenoxy)butan-2-ol
CID 64821908

Frequently Asked Questions

What is the IUPAC name of 5-(2,4,6-trimethylphenoxy)pentanethioamide?
The IUPAC name of 5-(2,4,6-trimethylphenoxy)pentanethioamide (CID 54966598) is 5-(2,4,6-trimethylphenoxy)pentanethioamide.
What is the SMILES notation for 5-(2,4,6-trimethylphenoxy)pentanethioamide?
The canonical SMILES for 5-(2,4,6-trimethylphenoxy)pentanethioamide is Cc1cc(C)c(OCCCCC(N)=S)c(C)c1.
What is the InChIKey of 5-(2,4,6-trimethylphenoxy)pentanethioamide?
The InChIKey is WXPGPKOJIDSTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-10-8-11(2)14(12(3)9-10)16-7-5-4-6-13(15)17/h8-9H,4-7H2,1-3H3,(H2,15,17).
What are the key properties of 5-(2,4,6-trimethylphenoxy)pentanethioamide?
5-(2,4,6-trimethylphenoxy)pentanethioamide has a molecular weight of 251.39 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4,6-trimethylphenoxy)pentanethioamide is sourced from PubChem (CID 54966598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).