2,2-dimethyl-4-(4-propylphenoxy)butanethioamide

C15H23NOS — CID 65247685

IUPAC2,2-dimethyl-4-(4-propylphenoxy)butanethioamide
SMILESCCCc1ccc(OCCC(C)(C)C(N)=S)cc1
InChIInChI=1S/C15H23NOS/c1-4-5-12-6-8-13(9-7-12)17-11-10-15(2,3)14(16)18/h6-9H,4-5,10-11H2,1-3H3,(H2,16,18)
InChIKeyBEIVNQYUBSIONU-UHFFFAOYSA-N
MW265.42 g/mol
LogP3.72
Rot. Bonds7

About 2,2-dimethyl-4-(4-propylphenoxy)butanethioamide

2,2-dimethyl-4-(4-propylphenoxy)butanethioamide (PubChem CID 65247685) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is 2,2-dimethyl-4-(4-propylphenoxy)butanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-4-(4-propylphenoxy)butanethioamide
PubChem CID65247685
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC Name2,2-dimethyl-4-(4-propylphenoxy)butanethioamide
SMILESCCCc1ccc(OCCC(C)(C)C(N)=S)cc1
InChIInChI=1S/C15H23NOS/c1-4-5-12-6-8-13(9-7-12)17-11-10-15(2,3)14(16)18/h6-9H,4-5,10-11H2,1-3H3,(H2,16,18)
InChIKeyBEIVNQYUBSIONU-UHFFFAOYSA-N
XLogP3.72
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 53.72
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

4-(4-tert-butylphenoxy)-2,2-dimethylbutanethioamide
CID 65247667
2,2-dimethyl-4-(4-methylphenoxy)butanethioamide
CID 65248723
2,2-dimethyl-5-(4-propylphenoxy)pentan-1-amine
CID 65255864
2,2-dimethyl-4-(4-propylphenoxy)butanenitrile
CID 65256549
4-(3,5-dichlorophenoxy)-2,2-dimethylbutanethioamide
CID 65248280
4-(3-chloro-4-fluorophenoxy)-2,2-dimethylbutanethioamide
CID 65248120
2-methyl-4-(4-propoxyphenyl)butan-2-amine
CID 98014307
2-amino-2-methyl-6-(4-propylphenoxy)hexanenitrile
CID 55085639
ethyl 2-amino-2-methyl-5-(4-propylphenoxy)pentanoate
CID 62549258
4-[3-(4-propylphenoxy)propoxy]aniline
CID 62548380
1-butoxy-4-(3,3-dimethylbutyl)benzene
CID 167030877
2,2-dimethyl-5-(4-propylphenoxy)pentanenitrile
CID 65257814

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(4-propylphenoxy)butanethioamide?
The IUPAC name of 2,2-dimethyl-4-(4-propylphenoxy)butanethioamide (CID 65247685) is 2,2-dimethyl-4-(4-propylphenoxy)butanethioamide.
What is the SMILES notation for 2,2-dimethyl-4-(4-propylphenoxy)butanethioamide?
The canonical SMILES for 2,2-dimethyl-4-(4-propylphenoxy)butanethioamide is CCCc1ccc(OCCC(C)(C)C(N)=S)cc1.
What is the InChIKey of 2,2-dimethyl-4-(4-propylphenoxy)butanethioamide?
The InChIKey is BEIVNQYUBSIONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-4-5-12-6-8-13(9-7-12)17-11-10-15(2,3)14(16)18/h6-9H,4-5,10-11H2,1-3H3,(H2,16,18).
What are the key properties of 2,2-dimethyl-4-(4-propylphenoxy)butanethioamide?
2,2-dimethyl-4-(4-propylphenoxy)butanethioamide has a molecular weight of 265.42 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(4-propylphenoxy)butanethioamide is sourced from PubChem (CID 65247685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).