3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanethioamide

C14H22N2O2S — CID 54991879

IUPAC3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanethioamide
SMILESCOc1ccc(CN(C)CC(C)C(N)=S)cc1OC
InChIInChI=1S/C14H22N2O2S/c1-10(14(15)19)8-16(2)9-11-5-6-12(17-3)13(7-11)18-4/h5-7,10H,8-9H2,1-4H3,(H2,15,19)
InChIKeyZKKOGSPBKQFKSE-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.06
Rot. Bonds7

About 3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanethioamide

3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanethioamide (PubChem CID 54991879) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanethioamide
PubChem CID54991879
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanethioamide
SMILESCOc1ccc(CN(C)CC(C)C(N)=S)cc1OC
InChIInChI=1S/C14H22N2O2S/c1-10(14(15)19)8-16(2)9-11-5-6-12(17-3)13(7-11)18-4/h5-7,10H,8-9H2,1-4H3,(H2,15,19)
InChIKeyZKKOGSPBKQFKSE-UHFFFAOYSA-N
XLogP2.06
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,4-dimethoxyphenyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910782
3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-2-methylpropanethioamide
CID 62161799
2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropan-1-amine
CID 80667582
3-[(3,4-difluorophenyl)methyl-methylamino]-2-methylpropanethioamide
CID 82918323
2-methyl-3-[methyl-[(4-methylphenyl)methyl]amino]propanethioamide
CID 43175002
3-[(4-tert-butylphenyl)methyl-methylamino]-2-methylpropanethioamide
CID 54992271
2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]butan-1-ol
CID 115250884
1-[(3-amino-4-methoxyphenyl)methyl-methylamino]propan-2-ol
CID 62333055
N'-[(3,4-dimethoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 43373768
3-(3-bromo-4-methoxyphenyl)-2-methylpropanethioamide
CID 83926107
2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethanol;hydrochloride
CID 2963067
N'-[(3,4-dimethoxyphenyl)methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 779156

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanethioamide?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanethioamide (CID 54991879) is 3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanethioamide.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanethioamide?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanethioamide is COc1ccc(CN(C)CC(C)C(N)=S)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanethioamide?
The InChIKey is ZKKOGSPBKQFKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-10(14(15)19)8-16(2)9-11-5-6-12(17-3)13(7-11)18-4/h5-7,10H,8-9H2,1-4H3,(H2,15,19).
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanethioamide?
3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanethioamide has a molecular weight of 282.41 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanethioamide is sourced from PubChem (CID 54991879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).