5-(4-butan-2-ylphenoxy)pentanethioamide

C15H23NOS — CID 107664949

IUPAC5-(4-butan-2-ylphenoxy)pentanethioamide
SMILESCCC(C)c1ccc(OCCCCC(N)=S)cc1
InChIInChI=1S/C15H23NOS/c1-3-12(2)13-7-9-14(10-8-13)17-11-5-4-6-15(16)18/h7-10,12H,3-6,11H2,1-2H3,(H2,16,18)
InChIKeyUPVKBVSSDMDABY-UHFFFAOYSA-N
MW265.42 g/mol
LogP4.04
Rot. Bonds8

About 5-(4-butan-2-ylphenoxy)pentanethioamide

5-(4-butan-2-ylphenoxy)pentanethioamide (PubChem CID 107664949) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is 5-(4-butan-2-ylphenoxy)pentanethioamide.

Molecular Properties

Compound Name5-(4-butan-2-ylphenoxy)pentanethioamide
PubChem CID107664949
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC Name5-(4-butan-2-ylphenoxy)pentanethioamide
SMILESCCC(C)c1ccc(OCCCCC(N)=S)cc1
InChIInChI=1S/C15H23NOS/c1-3-12(2)13-7-9-14(10-8-13)17-11-5-4-6-15(16)18/h7-10,12H,3-6,11H2,1-2H3,(H2,16,18)
InChIKeyUPVKBVSSDMDABY-UHFFFAOYSA-N
XLogP4.04
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 54.04
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-(4-butan-2-ylphenoxy)-N'-hydroxypentanimidamide
CID 107665073
4-(4-propan-2-ylphenoxy)butanethioamide
CID 24692673
6-(4-butan-2-ylphenoxy)hexan-3-amine
CID 107664234
5-(4-butan-2-ylphenoxy)-N-ethylpentan-1-amine
CID 107668328
4-[(4-butan-2-ylphenoxy)methyl]benzenecarbothioamide
CID 107664941
2-(4-butan-2-ylphenoxy)-N-methylethanamine
CID 107664179
5-[4-(trifluoromethyl)phenoxy]pentanethioamide
CID 54966496
6-(4-butan-2-ylphenoxy)-2,2-dimethylhexanoic acid
CID 107668766
1-butan-2-yl-4-(3,3-dimethylbutoxy)benzene
CID 70947393
1-butan-2-yl-4-(3-phenylpropoxy)benzene
CID 103601085
3-[4-[(2R)-butan-2-yl]phenoxy]propyl-butylazanium
CID 2298384
3-(4-butan-2-ylphenoxy)-2-methylpropanamide
CID 107669112

Frequently Asked Questions

What is the IUPAC name of 5-(4-butan-2-ylphenoxy)pentanethioamide?
The IUPAC name of 5-(4-butan-2-ylphenoxy)pentanethioamide (CID 107664949) is 5-(4-butan-2-ylphenoxy)pentanethioamide.
What is the SMILES notation for 5-(4-butan-2-ylphenoxy)pentanethioamide?
The canonical SMILES for 5-(4-butan-2-ylphenoxy)pentanethioamide is CCC(C)c1ccc(OCCCCC(N)=S)cc1.
What is the InChIKey of 5-(4-butan-2-ylphenoxy)pentanethioamide?
The InChIKey is UPVKBVSSDMDABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-3-12(2)13-7-9-14(10-8-13)17-11-5-4-6-15(16)18/h7-10,12H,3-6,11H2,1-2H3,(H2,16,18).
What are the key properties of 5-(4-butan-2-ylphenoxy)pentanethioamide?
5-(4-butan-2-ylphenoxy)pentanethioamide has a molecular weight of 265.42 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butan-2-ylphenoxy)pentanethioamide is sourced from PubChem (CID 107664949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).