4-(4-propan-2-ylphenoxy)butanethioamide

C13H19NOS — CID 24692673

IUPAC4-(4-propan-2-ylphenoxy)butanethioamide
SMILESCC(C)c1ccc(OCCCC(N)=S)cc1
InChIInChI=1S/C13H19NOS/c1-10(2)11-5-7-12(8-6-11)15-9-3-4-13(14)16/h5-8,10H,3-4,9H2,1-2H3,(H2,14,16)
InChIKeyJHYMGJBAJBMQOK-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.26
Rot. Bonds6

About 4-(4-propan-2-ylphenoxy)butanethioamide

4-(4-propan-2-ylphenoxy)butanethioamide (PubChem CID 24692673) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 4-(4-propan-2-ylphenoxy)butanethioamide.

Molecular Properties

Compound Name4-(4-propan-2-ylphenoxy)butanethioamide
PubChem CID24692673
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name4-(4-propan-2-ylphenoxy)butanethioamide
SMILESCC(C)c1ccc(OCCCC(N)=S)cc1
InChIInChI=1S/C13H19NOS/c1-10(2)11-5-7-12(8-6-11)15-9-3-4-13(14)16/h5-8,10H,3-4,9H2,1-2H3,(H2,14,16)
InChIKeyJHYMGJBAJBMQOK-UHFFFAOYSA-N
XLogP3.26
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.26
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)pentanethioamide
CID 107664949
2-(4-propan-2-ylphenoxy)ethanethioamide
CID 7745462
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-propan-2-ylphenoxy)propanamide
CID 43291261
6-(4-propan-2-ylphenoxy)hexan-1-ol
CID 103801838
3-(4-propan-2-ylphenoxy)propanoic acid
CID 16777434
2-[2-(4-propan-2-ylphenoxy)ethyl]-1,3-thiazole-5-carbothioamide
CID 82423825
ethane;1-(3-methoxypropoxy)-4-propan-2-ylbenzene
CID 177171107
N-methyl-3-(4-propan-2-ylphenoxy)propanehydrazide
CID 116820440
4-(4-chloro-3-ethylphenoxy)butanethioamide
CID 43247736
N-(1-aminopropan-2-yl)-3-(4-propan-2-ylphenoxy)propanamide
CID 110834337
4-(4-propan-2-ylphenoxy)-N-prop-2-enylbutanamide
CID 19207254
N-(3-hydroxypropyl)-4-(4-propan-2-ylphenoxy)butanamide
CID 110487301

Frequently Asked Questions

What is the IUPAC name of 4-(4-propan-2-ylphenoxy)butanethioamide?
The IUPAC name of 4-(4-propan-2-ylphenoxy)butanethioamide (CID 24692673) is 4-(4-propan-2-ylphenoxy)butanethioamide.
What is the SMILES notation for 4-(4-propan-2-ylphenoxy)butanethioamide?
The canonical SMILES for 4-(4-propan-2-ylphenoxy)butanethioamide is CC(C)c1ccc(OCCCC(N)=S)cc1.
What is the InChIKey of 4-(4-propan-2-ylphenoxy)butanethioamide?
The InChIKey is JHYMGJBAJBMQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-10(2)11-5-7-12(8-6-11)15-9-3-4-13(14)16/h5-8,10H,3-4,9H2,1-2H3,(H2,14,16).
What are the key properties of 4-(4-propan-2-ylphenoxy)butanethioamide?
4-(4-propan-2-ylphenoxy)butanethioamide has a molecular weight of 237.37 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propan-2-ylphenoxy)butanethioamide is sourced from PubChem (CID 24692673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).