N-(6-amino-1,3-benzodioxol-5-yl)-2-propylsulfanylacetamide

C12H16N2O3S — CID 119618391

IUPACN-(6-amino-1,3-benzodioxol-5-yl)-2-propylsulfanylacetamide
SMILESCCCSCC(=O)Nc1cc2c(cc1N)OCO2
InChIInChI=1S/C12H16N2O3S/c1-2-3-18-6-12(15)14-9-5-11-10(4-8(9)13)16-7-17-11/h4-5H,2-3,6-7,13H2,1H3,(H,14,15)
InChIKeyGGMTYCPGFPTUKY-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.08
Rot. Bonds5

About N-(6-amino-1,3-benzodioxol-5-yl)-2-propylsulfanylacetamide

N-(6-amino-1,3-benzodioxol-5-yl)-2-propylsulfanylacetamide (PubChem CID 119618391) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is N-(6-amino-1,3-benzodioxol-5-yl)-2-propylsulfanylacetamide.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)-2-propylsulfanylacetamide
PubChem CID119618391
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)-2-propylsulfanylacetamide
SMILESCCCSCC(=O)Nc1cc2c(cc1N)OCO2
InChIInChI=1S/C12H16N2O3S/c1-2-3-18-6-12(15)14-9-5-11-10(4-8(9)13)16-7-17-11/h4-5H,2-3,6-7,13H2,1H3,(H,14,15)
InChIKeyGGMTYCPGFPTUKY-UHFFFAOYSA-N
XLogP2.08
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-amino-1,3-benzodioxol-5-yl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
CID 119618971
N-(6-amino-1,3-benzodioxol-5-yl)-2-methoxyacetamide;hydrochloride
CID 119618394
N-(6-amino-1,3-benzodioxol-5-yl)-N',N'-dipropylpentanediamide
CID 119619072
3-(6-amino-1,3-benzodioxol-5-yl)-1-ethyl-1-methylurea
CID 79160086
N-(6-amino-1,3-benzodioxol-5-yl)-N',N'-dipropylpentanediamide;hydrochloride
CID 119619071
N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide;hydrochloride
CID 119618728
N-(6-amino-1,3-benzodioxol-5-yl)-N',N'-diethylpentanediamide;hydrochloride
CID 119618173
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)octanamide
CID 43548138
N-(6-amino-1,3-benzodioxol-5-yl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 119618793
N-(6-amino-1,3-benzodioxol-5-yl)-2-(2-oxoazocan-1-yl)acetamide;hydrochloride
CID 119619025
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-propylsulfanylacetamide
CID 87011212
N-(6-chloro-1,3-benzodioxol-5-yl)butanamide
CID 34536772

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-2-propylsulfanylacetamide?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-2-propylsulfanylacetamide (CID 119618391) is N-(6-amino-1,3-benzodioxol-5-yl)-2-propylsulfanylacetamide.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)-2-propylsulfanylacetamide?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)-2-propylsulfanylacetamide is CCCSCC(=O)Nc1cc2c(cc1N)OCO2.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)-2-propylsulfanylacetamide?
The InChIKey is GGMTYCPGFPTUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-2-3-18-6-12(15)14-9-5-11-10(4-8(9)13)16-7-17-11/h4-5H,2-3,6-7,13H2,1H3,(H,14,15).
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)-2-propylsulfanylacetamide?
N-(6-amino-1,3-benzodioxol-5-yl)-2-propylsulfanylacetamide has a molecular weight of 268.34 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzodioxol-5-yl)-2-propylsulfanylacetamide is sourced from PubChem (CID 119618391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).