N-(4-acetylphenyl)-N-ethyl-2-isocyanosulfanylacetamide

C13H14N2O2S — CID 177297108

IUPACN-(4-acetylphenyl)-N-ethyl-2-isocyanosulfanylacetamide
SMILES[C-]#[N+]SCC(=O)N(CC)c1ccc(C(C)=O)cc1
InChIInChI=1S/C13H14N2O2S/c1-4-15(13(17)9-18-14-3)12-7-5-11(6-8-12)10(2)16/h5-8H,4,9H2,1-2H3
InChIKeyZBAOUUFJROBEKT-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.81
Rot. Bonds5

About N-(4-acetylphenyl)-N-ethyl-2-isocyanosulfanylacetamide

N-(4-acetylphenyl)-N-ethyl-2-isocyanosulfanylacetamide (PubChem CID 177297108) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is N-(4-acetylphenyl)-N-ethyl-2-isocyanosulfanylacetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-N-ethyl-2-isocyanosulfanylacetamide
PubChem CID177297108
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC NameN-(4-acetylphenyl)-N-ethyl-2-isocyanosulfanylacetamide
SMILES[C-]#[N+]SCC(=O)N(CC)c1ccc(C(C)=O)cc1
InChIInChI=1S/C13H14N2O2S/c1-4-15(13(17)9-18-14-3)12-7-5-11(6-8-12)10(2)16/h5-8H,4,9H2,1-2H3
InChIKeyZBAOUUFJROBEKT-UHFFFAOYSA-N
XLogP2.81
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-N-ethyl-2-isocyanosulfanylacetamide?
The IUPAC name of N-(4-acetylphenyl)-N-ethyl-2-isocyanosulfanylacetamide (CID 177297108) is N-(4-acetylphenyl)-N-ethyl-2-isocyanosulfanylacetamide.
What is the SMILES notation for N-(4-acetylphenyl)-N-ethyl-2-isocyanosulfanylacetamide?
The canonical SMILES for N-(4-acetylphenyl)-N-ethyl-2-isocyanosulfanylacetamide is [C-]#[N+]SCC(=O)N(CC)c1ccc(C(C)=O)cc1.
What is the InChIKey of N-(4-acetylphenyl)-N-ethyl-2-isocyanosulfanylacetamide?
The InChIKey is ZBAOUUFJROBEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-4-15(13(17)9-18-14-3)12-7-5-11(6-8-12)10(2)16/h5-8H,4,9H2,1-2H3.
What are the key properties of N-(4-acetylphenyl)-N-ethyl-2-isocyanosulfanylacetamide?
N-(4-acetylphenyl)-N-ethyl-2-isocyanosulfanylacetamide has a molecular weight of 262.33 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-N-ethyl-2-isocyanosulfanylacetamide is sourced from PubChem (CID 177297108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).