2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide

C12H16N2O2S — CID 1249855

IUPAC2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSCC(N)=O)cc1C
InChIInChI=1S/C12H16N2O2S/c1-8-3-4-10(5-9(8)2)14-12(16)7-17-6-11(13)15/h3-5H,6-7H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyAKHAZTNCFSWKCN-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.46
Rot. Bonds5

About 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide

2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide (PubChem CID 1249855) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide.

Molecular Properties

Compound Name2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide
PubChem CID1249855
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSCC(N)=O)cc1C
InChIInChI=1S/C12H16N2O2S/c1-8-3-4-10(5-9(8)2)14-12(16)7-17-6-11(13)15/h3-5H,6-7H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyAKHAZTNCFSWKCN-UHFFFAOYSA-N
XLogP1.46
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide?
The IUPAC name of 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide (CID 1249855) is 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide.
What is the SMILES notation for 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide?
The canonical SMILES for 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide is Cc1ccc(NC(=O)CSCC(N)=O)cc1C.
What is the InChIKey of 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide?
The InChIKey is AKHAZTNCFSWKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-8-3-4-10(5-9(8)2)14-12(16)7-17-6-11(13)15/h3-5H,6-7H2,1-2H3,(H2,13,15)(H,14,16).
What are the key properties of 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide?
2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide has a molecular weight of 252.34 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 1249855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).