3-(4-tert-butylphenyl)propanethioamide

C13H19NS — CID 82080145

IUPAC3-(4-tert-butylphenyl)propanethioamide
SMILESCC(C)(C)c1ccc(CCC(N)=S)cc1
InChIInChI=1S/C13H19NS/c1-13(2,3)11-7-4-10(5-8-11)6-9-12(14)15/h4-5,7-8H,6,9H2,1-3H3,(H2,14,15)
InChIKeyLGJQEYRZDXWYBI-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.20
Rot. Bonds3

About 3-(4-tert-butylphenyl)propanethioamide

3-(4-tert-butylphenyl)propanethioamide (PubChem CID 82080145) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)propanethioamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)propanethioamide
PubChem CID82080145
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name3-(4-tert-butylphenyl)propanethioamide
SMILESCC(C)(C)c1ccc(CCC(N)=S)cc1
InChIInChI=1S/C13H19NS/c1-13(2,3)11-7-4-10(5-8-11)6-9-12(14)15/h4-5,7-8H,6,9H2,1-3H3,(H2,14,15)
InChIKeyLGJQEYRZDXWYBI-UHFFFAOYSA-N
XLogP3.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-tert-butylphenyl)butanethioamide
CID 83928746
3-(4-propylphenyl)propanethioamide
CID 83921535
3-(4-tert-butylphenyl)-N,N-dimethylpropanethioamide
CID 162716642
4-(4-tert-butylphenyl)butanamide
CID 20619639
3-(4-propan-2-yloxyphenyl)propanethioamide
CID 83932816
1-(4-tert-butylphenyl)-5-phenylpentan-3-one
CID 71658450
3-[(4-tert-butylphenyl)methyl-(2-methoxyethyl)amino]propanethioamide
CID 63285367
tris[2-(4-tert-butylphenyl)ethyl]-sulfanylidene-λ5-phosphane
CID 122379311
6-(4-tert-butylphenyl)hexane-2,4-dione
CID 91111735
N-(1-amino-2-methylpropan-2-yl)-3-(4-tert-butylphenyl)propanamide
CID 119522264
2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethanethioamide
CID 63336816
N-[2-(4-tert-butylphenyl)ethyl]hydroxylamine
CID 142885264

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)propanethioamide?
The IUPAC name of 3-(4-tert-butylphenyl)propanethioamide (CID 82080145) is 3-(4-tert-butylphenyl)propanethioamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)propanethioamide?
The canonical SMILES for 3-(4-tert-butylphenyl)propanethioamide is CC(C)(C)c1ccc(CCC(N)=S)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)propanethioamide?
The InChIKey is LGJQEYRZDXWYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-13(2,3)11-7-4-10(5-8-11)6-9-12(14)15/h4-5,7-8H,6,9H2,1-3H3,(H2,14,15).
What are the key properties of 3-(4-tert-butylphenyl)propanethioamide?
3-(4-tert-butylphenyl)propanethioamide has a molecular weight of 221.37 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)propanethioamide is sourced from PubChem (CID 82080145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).