N-(3,4-diethoxyphenyl)-2-sulfanylacetamide

C12H17NO3S — CID 60650095

IUPACN-(3,4-diethoxyphenyl)-2-sulfanylacetamide
SMILESCCOc1ccc(NC(=O)CS)cc1OCC
InChIInChI=1S/C12H17NO3S/c1-3-15-10-6-5-9(13-12(14)8-17)7-11(10)16-4-2/h5-7,17H,3-4,8H2,1-2H3,(H,13,14)
InChIKeyISNGZMHBPKIOQD-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.35
Rot. Bonds6

About N-(3,4-diethoxyphenyl)-2-sulfanylacetamide

N-(3,4-diethoxyphenyl)-2-sulfanylacetamide (PubChem CID 60650095) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is N-(3,4-diethoxyphenyl)-2-sulfanylacetamide.

Molecular Properties

Compound NameN-(3,4-diethoxyphenyl)-2-sulfanylacetamide
PubChem CID60650095
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC NameN-(3,4-diethoxyphenyl)-2-sulfanylacetamide
SMILESCCOc1ccc(NC(=O)CS)cc1OCC
InChIInChI=1S/C12H17NO3S/c1-3-15-10-6-5-9(13-12(14)8-17)7-11(10)16-4-2/h5-7,17H,3-4,8H2,1-2H3,(H,13,14)
InChIKeyISNGZMHBPKIOQD-UHFFFAOYSA-N
XLogP2.35
TPSA47.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-diethoxyphenyl)acetamide
CID 13120229
N-(3,4-diethoxyphenyl)-2-(methylamino)acetamide
CID 2452186
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium
CID 2452185
5-(3,4-diethoxyanilino)-5-oxopentanoic acid
CID 43396454
2-amino-N-(4-ethoxy-3-methoxyphenyl)acetamide
CID 43708125
N-(4-ethoxy-3-methoxyphenyl)-3-oxobutanamide
CID 18072376
2-amino-N-(3-ethoxy-4-methoxyphenyl)acetamide
CID 43712593
2-(4-bromoanilino)-N-(3,4-diethoxyphenyl)acetamide
CID 9080322
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8709525
N-(3,4-diethoxyphenyl)-2-(4-methoxyphenoxy)acetamide
CID 7751784
N-(3,4-diethoxyphenyl)prop-2-enamide
CID 43616319
N'-tert-butyl-N-(3,4-diethoxyphenyl)oxamide
CID 108506834

Frequently Asked Questions

What is the IUPAC name of N-(3,4-diethoxyphenyl)-2-sulfanylacetamide?
The IUPAC name of N-(3,4-diethoxyphenyl)-2-sulfanylacetamide (CID 60650095) is N-(3,4-diethoxyphenyl)-2-sulfanylacetamide.
What is the SMILES notation for N-(3,4-diethoxyphenyl)-2-sulfanylacetamide?
The canonical SMILES for N-(3,4-diethoxyphenyl)-2-sulfanylacetamide is CCOc1ccc(NC(=O)CS)cc1OCC.
What is the InChIKey of N-(3,4-diethoxyphenyl)-2-sulfanylacetamide?
The InChIKey is ISNGZMHBPKIOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-3-15-10-6-5-9(13-12(14)8-17)7-11(10)16-4-2/h5-7,17H,3-4,8H2,1-2H3,(H,13,14).
What are the key properties of N-(3,4-diethoxyphenyl)-2-sulfanylacetamide?
N-(3,4-diethoxyphenyl)-2-sulfanylacetamide has a molecular weight of 255.34 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-diethoxyphenyl)-2-sulfanylacetamide is sourced from PubChem (CID 60650095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).