4-(2-tert-butyl-5-methylphenoxy)butanethioamide

C15H23NOS — CID 29013024

IUPAC4-(2-tert-butyl-5-methylphenoxy)butanethioamide
SMILESCc1ccc(C(C)(C)C)c(OCCCC(N)=S)c1
InChIInChI=1S/C15H23NOS/c1-11-7-8-12(15(2,3)4)13(10-11)17-9-5-6-14(16)18/h7-8,10H,5-6,9H2,1-4H3,(H2,16,18)
InChIKeyMKEHHFHSEIAXEV-UHFFFAOYSA-N
MW265.42 g/mol
LogP3.74
Rot. Bonds5

About 4-(2-tert-butyl-5-methylphenoxy)butanethioamide

4-(2-tert-butyl-5-methylphenoxy)butanethioamide (PubChem CID 29013024) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is 4-(2-tert-butyl-5-methylphenoxy)butanethioamide.

Molecular Properties

Compound Name4-(2-tert-butyl-5-methylphenoxy)butanethioamide
PubChem CID29013024
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC Name4-(2-tert-butyl-5-methylphenoxy)butanethioamide
SMILESCc1ccc(C(C)(C)C)c(OCCCC(N)=S)c1
InChIInChI=1S/C15H23NOS/c1-11-7-8-12(15(2,3)4)13(10-11)17-9-5-6-14(16)18/h7-8,10H,5-6,9H2,1-4H3,(H2,16,18)
InChIKeyMKEHHFHSEIAXEV-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
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'}

Analyze 4-(2-tert-butyl-5-methylphenoxy)butanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromobutoxy)-1-tert-butyl-4-methylbenzene
CID 43165224
3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]benzenecarbothioamide
CID 22683901
1-tert-butyl-2-(2-chloroethoxy)-4-methylbenzene
CID 43135637
2-[1-[(2-tert-butyl-5-methylphenoxy)methyl]cyclopropyl]ethanethioamide
CID 65498548
6-(2-tert-butyl-5-methylphenoxy)hexan-3-ol
CID 106802628
1-amino-3-(2-tert-butyl-5-methylphenoxy)-2-methylpropan-2-ol
CID 64813765
3-(2-tert-butyl-5-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 2300142
5-(2-tert-butyl-5-methylphenoxy)-N-ethylpentan-1-amine
CID 63492667
2-azaniumylethyl-[3-(2-tert-butyl-5-methylphenoxy)propyl]azanium
CID 2299817
4-(5-methyl-2-propoxyphenyl)butanethioamide
CID 83933530
3-(2-bromo-4-methylphenoxy)propanethioamide
CID 28602618
1-tert-butyl-4-methyl-2-(3-methyl-3-phenylbutoxy)benzene
CID 126571041

Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butyl-5-methylphenoxy)butanethioamide?
The IUPAC name of 4-(2-tert-butyl-5-methylphenoxy)butanethioamide (CID 29013024) is 4-(2-tert-butyl-5-methylphenoxy)butanethioamide.
What is the SMILES notation for 4-(2-tert-butyl-5-methylphenoxy)butanethioamide?
The canonical SMILES for 4-(2-tert-butyl-5-methylphenoxy)butanethioamide is Cc1ccc(C(C)(C)C)c(OCCCC(N)=S)c1.
What is the InChIKey of 4-(2-tert-butyl-5-methylphenoxy)butanethioamide?
The InChIKey is MKEHHFHSEIAXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-11-7-8-12(15(2,3)4)13(10-11)17-9-5-6-14(16)18/h7-8,10H,5-6,9H2,1-4H3,(H2,16,18).
What are the key properties of 4-(2-tert-butyl-5-methylphenoxy)butanethioamide?
4-(2-tert-butyl-5-methylphenoxy)butanethioamide has a molecular weight of 265.42 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butyl-5-methylphenoxy)butanethioamide is sourced from PubChem (CID 29013024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).