3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide

C13H18N2O3S — CID 28942362

IUPAC3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
SMILESCOc1ccc(CCNC(=O)CC(N)=S)cc1OC
InChIInChI=1S/C13H18N2O3S/c1-17-10-4-3-9(7-11(10)18-2)5-6-15-13(16)8-12(14)19/h3-4,7H,5-6,8H2,1-2H3,(H2,14,19)(H,15,16)
InChIKeyLCXRKNSMBVVMON-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.04
Rot. Bonds7

About 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide

3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide (PubChem CID 28942362) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
PubChem CID28942362
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
SMILESCOc1ccc(CCNC(=O)CC(N)=S)cc1OC
InChIInChI=1S/C13H18N2O3S/c1-17-10-4-3-9(7-11(10)18-2)5-6-15-13(16)8-12(14)19/h3-4,7H,5-6,8H2,1-2H3,(H2,14,19)(H,15,16)
InChIKeyLCXRKNSMBVVMON-UHFFFAOYSA-N
XLogP1.04
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 748754
2-amino-N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]acetamide
CID 60848971
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 60835659
N'-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanediamide
CID 108941786
2-(2,6-dimethoxyphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2494853
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide
CID 163923195
2-(3,4-dimethoxyphenyl)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]acetamide
CID 73292355
1-carbamothioyl-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 80593163
2-(4-acetyl-2-methoxyphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 18161532
N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide
CID 5073739
2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
CID 10467430

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide (CID 28942362) is 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide is COc1ccc(CCNC(=O)CC(N)=S)cc1OC.
What is the InChIKey of 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide?
The InChIKey is LCXRKNSMBVVMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-17-10-4-3-9(7-11(10)18-2)5-6-15-13(16)8-12(14)19/h3-4,7H,5-6,8H2,1-2H3,(H2,14,19)(H,15,16).
What are the key properties of 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide?
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide has a molecular weight of 282.37 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide is sourced from PubChem (CID 28942362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).