3-(3-tert-butylphenoxy)pentanethioamide

C15H23NOS — CID 43368943

IUPAC3-(3-tert-butylphenoxy)pentanethioamide
SMILESCCC(CC(N)=S)Oc1cccc(C(C)(C)C)c1
InChIInChI=1S/C15H23NOS/c1-5-12(10-14(16)18)17-13-8-6-7-11(9-13)15(2,3)4/h6-9,12H,5,10H2,1-4H3,(H2,16,18)
InChIKeyTXZWLVAZEQTTFT-UHFFFAOYSA-N
MW265.42 g/mol
LogP3.82
Rot. Bonds5

About 3-(3-tert-butylphenoxy)pentanethioamide

3-(3-tert-butylphenoxy)pentanethioamide (PubChem CID 43368943) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is 3-(3-tert-butylphenoxy)pentanethioamide.

Molecular Properties

Compound Name3-(3-tert-butylphenoxy)pentanethioamide
PubChem CID43368943
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC Name3-(3-tert-butylphenoxy)pentanethioamide
SMILESCCC(CC(N)=S)Oc1cccc(C(C)(C)C)c1
InChIInChI=1S/C15H23NOS/c1-5-12(10-14(16)18)17-13-8-6-7-11(9-13)15(2,3)4/h6-9,12H,5,10H2,1-4H3,(H2,16,18)
InChIKeyTXZWLVAZEQTTFT-UHFFFAOYSA-N
XLogP3.82
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 53.82
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

2-(3-tert-butylphenoxy)-N-propan-2-ylbutan-1-amine
CID 55196778
3-(4-methylphenoxy)pentanethioamide
CID 43368539
2-(3-tert-butylphenoxy)-N'-hydroxybutanimidamide
CID 76915790
ethyl 2-(3-tert-butylphenoxy)butanoate
CID 63001634
3-(4-propoxyphenoxy)pentanethioamide
CID 43368833
1,3-di(pentan-3-yloxy)benzene
CID 91386050
N-methyl-2-[3-(trifluoromethyl)phenoxy]butan-1-amine
CID 62456852
3-(3-tert-butylphenoxy)butan-1-amine
CID 70646087
3-(3-methylphenoxy)pentanimidamide
CID 43368318
3-(2,5-dichlorophenoxy)pentanethioamide
CID 43175286
3-amino-2-(3-tert-butylphenoxy)-4,4-dimethylpentan-1-ol
CID 114358144
1-amino-2-[3-(difluoromethoxy)phenyl]propan-2-ol
CID 107105450

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butylphenoxy)pentanethioamide?
The IUPAC name of 3-(3-tert-butylphenoxy)pentanethioamide (CID 43368943) is 3-(3-tert-butylphenoxy)pentanethioamide.
What is the SMILES notation for 3-(3-tert-butylphenoxy)pentanethioamide?
The canonical SMILES for 3-(3-tert-butylphenoxy)pentanethioamide is CCC(CC(N)=S)Oc1cccc(C(C)(C)C)c1.
What is the InChIKey of 3-(3-tert-butylphenoxy)pentanethioamide?
The InChIKey is TXZWLVAZEQTTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-5-12(10-14(16)18)17-13-8-6-7-11(9-13)15(2,3)4/h6-9,12H,5,10H2,1-4H3,(H2,16,18).
What are the key properties of 3-(3-tert-butylphenoxy)pentanethioamide?
3-(3-tert-butylphenoxy)pentanethioamide has a molecular weight of 265.42 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butylphenoxy)pentanethioamide is sourced from PubChem (CID 43368943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).