2-(4-amino-3-propoxyphenyl)sulfanyl-N-methylacetamide

C12H18N2O2S — CID 114231685

IUPAC2-(4-amino-3-propoxyphenyl)sulfanyl-N-methylacetamide
SMILESCCCOc1cc(SCC(=O)NC)ccc1N
InChIInChI=1S/C12H18N2O2S/c1-3-6-16-11-7-9(4-5-10(11)13)17-8-12(15)14-2/h4-5,7H,3,6,8,13H2,1-2H3,(H,14,15)
InChIKeyPKHODOIGHBMZHE-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.90
Rot. Bonds6

About 2-(4-amino-3-propoxyphenyl)sulfanyl-N-methylacetamide

2-(4-amino-3-propoxyphenyl)sulfanyl-N-methylacetamide (PubChem CID 114231685) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-(4-amino-3-propoxyphenyl)sulfanyl-N-methylacetamide.

Molecular Properties

Compound Name2-(4-amino-3-propoxyphenyl)sulfanyl-N-methylacetamide
PubChem CID114231685
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name2-(4-amino-3-propoxyphenyl)sulfanyl-N-methylacetamide
SMILESCCCOc1cc(SCC(=O)NC)ccc1N
InChIInChI=1S/C12H18N2O2S/c1-3-6-16-11-7-9(4-5-10(11)13)17-8-12(15)14-2/h4-5,7H,3,6,8,13H2,1-2H3,(H,14,15)
InChIKeyPKHODOIGHBMZHE-UHFFFAOYSA-N
XLogP1.90
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-3-propoxyanilino)-N-methylpropanamide
CID 55232152
2-ethoxy-4-propylsulfanylaniline
CID 63677395
4-amino-3-propoxybenzamide
CID 63356295
4-amino-3-butoxy-N-methylbenzamide
CID 63357456
2-(4-amino-3-ethoxyphenyl)sulfanylethanol
CID 63676764
4-amino-3-propoxy-N-propylbenzamide
CID 82069804
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-propoxyaniline
CID 63677618
2-(3,4-difluorophenyl)sulfanyl-N-methylacetamide
CID 60665693
1-(4-amino-3-propoxyphenyl)-N-methylpyrazole-3-carboxamide
CID 64782821
2-(4-amino-3-fluorophenyl)sulfanyl-N-(methylcarbamoyl)acetamide
CID 79140915
[2-(methylamino)-2-oxoethyl] 3,4-dipropoxybenzoate
CID 8537066
4-(3-methylphenyl)sulfanyl-2-propoxyaniline
CID 55233170

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-propoxyphenyl)sulfanyl-N-methylacetamide?
The IUPAC name of 2-(4-amino-3-propoxyphenyl)sulfanyl-N-methylacetamide (CID 114231685) is 2-(4-amino-3-propoxyphenyl)sulfanyl-N-methylacetamide.
What is the SMILES notation for 2-(4-amino-3-propoxyphenyl)sulfanyl-N-methylacetamide?
The canonical SMILES for 2-(4-amino-3-propoxyphenyl)sulfanyl-N-methylacetamide is CCCOc1cc(SCC(=O)NC)ccc1N.
What is the InChIKey of 2-(4-amino-3-propoxyphenyl)sulfanyl-N-methylacetamide?
The InChIKey is PKHODOIGHBMZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-3-6-16-11-7-9(4-5-10(11)13)17-8-12(15)14-2/h4-5,7H,3,6,8,13H2,1-2H3,(H,14,15).
What are the key properties of 2-(4-amino-3-propoxyphenyl)sulfanyl-N-methylacetamide?
2-(4-amino-3-propoxyphenyl)sulfanyl-N-methylacetamide has a molecular weight of 254.35 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-propoxyphenyl)sulfanyl-N-methylacetamide is sourced from PubChem (CID 114231685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).