3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanethioamide

C13H19NO2S — CID 82154660

IUPAC3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanethioamide
SMILESCOc1ccc(OC)c(CC(C)(C)C(N)=S)c1
InChIInChI=1S/C13H19NO2S/c1-13(2,12(14)17)8-9-7-10(15-3)5-6-11(9)16-4/h5-7H,8H2,1-4H3,(H2,14,17)
InChIKeyASDHBZVXILVOCI-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.56
Rot. Bonds5

About 3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanethioamide

3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanethioamide (PubChem CID 82154660) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanethioamide.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanethioamide
PubChem CID82154660
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanethioamide
SMILESCOc1ccc(OC)c(CC(C)(C)C(N)=S)c1
InChIInChI=1S/C13H19NO2S/c1-13(2,12(14)17)8-9-7-10(15-3)5-6-11(9)16-4/h5-7H,8H2,1-4H3,(H2,14,17)
InChIKeyASDHBZVXILVOCI-UHFFFAOYSA-N
XLogP2.56
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-2-methylpropyl)-1,4-dimethoxybenzene
CID 82255120
4-(2,5-dimethoxyphenyl)-3,3-dimethylbutan-1-amine
CID 94264025
2-[(2,5-dimethoxyphenyl)methyl]-2-ethylbutan-1-amine
CID 82111076
(3S)-4-(2,5-dimethoxyphenyl)-3-hydroxy-3-methylbutanal
CID 11447772
(2,5-dimethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 10933987
3-[(2,5-dimethoxyphenyl)methylamino]-3-methylbutanamide
CID 104580454
2-(2,5-dimethoxyphenyl)ethyl carbamate
CID 175601601
N,N,1,1,2,2-hexadeuterio-2-(2,5-dimethoxyphenyl)ethanamine
CID 71777141
2-(2,2-diethoxyethyl)-1,4-dimethoxybenzene
CID 146004697
1-(2,5-dimethoxyphenyl)-4,4-dimethylpentan-3-one
CID 64503606
N'-[(2,5-dimethoxyphenyl)methyl]-2,2-dimethylpropane-1,3-diamine
CID 115199991
2-(2,5-dimethoxyphenyl)-N-methoxyacetamide
CID 78829398

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanethioamide?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanethioamide (CID 82154660) is 3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanethioamide.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanethioamide?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanethioamide is COc1ccc(OC)c(CC(C)(C)C(N)=S)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanethioamide?
The InChIKey is ASDHBZVXILVOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-13(2,12(14)17)8-9-7-10(15-3)5-6-11(9)16-4/h5-7H,8H2,1-4H3,(H2,14,17).
What are the key properties of 3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanethioamide?
3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanethioamide has a molecular weight of 253.37 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanethioamide is sourced from PubChem (CID 82154660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).