3-(4-tert-butylphenyl)-N,N-dimethylpropanethioamide

C15H23NS — CID 162716642

IUPAC3-(4-tert-butylphenyl)-N,N-dimethylpropanethioamide
SMILESCN(C)C(=S)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H23NS/c1-15(2,3)13-9-6-12(7-10-13)8-11-14(17)16(4)5/h6-7,9-10H,8,11H2,1-5H3
InChIKeyOVECPQQUYRSRBT-UHFFFAOYSA-N
MW249.42 g/mol
LogP3.81
Rot. Bonds3

About 3-(4-tert-butylphenyl)-N,N-dimethylpropanethioamide

3-(4-tert-butylphenyl)-N,N-dimethylpropanethioamide (PubChem CID 162716642) has the molecular formula C15H23NS and a molecular weight of 249.42 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N,N-dimethylpropanethioamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N,N-dimethylpropanethioamide
PubChem CID162716642
Molecular FormulaC15H23NS
Molecular Weight249.42 g/mol
Exact Mass249.16
IUPAC Name3-(4-tert-butylphenyl)-N,N-dimethylpropanethioamide
SMILESCN(C)C(=S)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H23NS/c1-15(2,3)13-9-6-12(7-10-13)8-11-14(17)16(4)5/h6-7,9-10H,8,11H2,1-5H3
InChIKeyOVECPQQUYRSRBT-UHFFFAOYSA-N
XLogP3.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-tert-butylphenyl)propanethioamide
CID 82080145
4-(4-tert-butylphenyl)butanethioamide
CID 83928746
4-tert-butyl-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 46760696
3-(3-chlorophenyl)-N,N-dimethylpropanethioamide
CID 162716651
1-(4-tert-butylphenyl)-5-phenylpentan-3-one
CID 71658450
tris[2-(4-tert-butylphenyl)ethyl]-sulfanylidene-λ5-phosphane
CID 122379311
6-(4-tert-butylphenyl)hexane-2,4-dione
CID 91111735
N'-[2-(4-tert-butylphenyl)ethyl]-N,N'-dimethylmethanediamine
CID 115227284
4-[3-[3-(4-tert-butylphenyl)propylamino]-3-oxopropyl]-N,N-dimethylbenzamide
CID 110307736
3-[2-(4-tert-butylphenyl)ethyl-methylamino]propan-1-ol
CID 115217119
N-[2-(4-tert-butylphenyl)ethyl]-N-methylcarbamoyl chloride
CID 115195005
N-[2-(4-tert-butylphenyl)ethyl]hydroxylamine
CID 142885264

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N,N-dimethylpropanethioamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N,N-dimethylpropanethioamide (CID 162716642) is 3-(4-tert-butylphenyl)-N,N-dimethylpropanethioamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N,N-dimethylpropanethioamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N,N-dimethylpropanethioamide is CN(C)C(=S)CCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N,N-dimethylpropanethioamide?
The InChIKey is OVECPQQUYRSRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS/c1-15(2,3)13-9-6-12(7-10-13)8-11-14(17)16(4)5/h6-7,9-10H,8,11H2,1-5H3.
What are the key properties of 3-(4-tert-butylphenyl)-N,N-dimethylpropanethioamide?
3-(4-tert-butylphenyl)-N,N-dimethylpropanethioamide has a molecular weight of 249.42 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-N,N-dimethylpropanethioamide is sourced from PubChem (CID 162716642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).