N-[2-(2-cyanoethylsulfanyl)phenyl]-2-propan-2-ylsulfanylacetamide

C14H18N2OS2 — CID 75467270

IUPACN-[2-(2-cyanoethylsulfanyl)phenyl]-2-propan-2-ylsulfanylacetamide
SMILESCC(C)SCC(=O)Nc1ccccc1SCCC#N
InChIInChI=1S/C14H18N2OS2/c1-11(2)19-10-14(17)16-12-6-3-4-7-13(12)18-9-5-8-15/h3-4,6-7,11H,5,9-10H2,1-2H3,(H,16,17)
InChIKeyXVKVLSFCDCAHKU-UHFFFAOYSA-N
MW294.45 g/mol
LogP3.77
Rot. Bonds7

About N-[2-(2-cyanoethylsulfanyl)phenyl]-2-propan-2-ylsulfanylacetamide

N-[2-(2-cyanoethylsulfanyl)phenyl]-2-propan-2-ylsulfanylacetamide (PubChem CID 75467270) has the molecular formula C14H18N2OS2 and a molecular weight of 294.45 g/mol. Its IUPAC name is N-[2-(2-cyanoethylsulfanyl)phenyl]-2-propan-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[2-(2-cyanoethylsulfanyl)phenyl]-2-propan-2-ylsulfanylacetamide
PubChem CID75467270
Molecular FormulaC14H18N2OS2
Molecular Weight294.45 g/mol
Exact Mass294.09
IUPAC NameN-[2-(2-cyanoethylsulfanyl)phenyl]-2-propan-2-ylsulfanylacetamide
SMILESCC(C)SCC(=O)Nc1ccccc1SCCC#N
InChIInChI=1S/C14H18N2OS2/c1-11(2)19-10-14(17)16-12-6-3-4-7-13(12)18-9-5-8-15/h3-4,6-7,11H,5,9-10H2,1-2H3,(H,16,17)
InChIKeyXVKVLSFCDCAHKU-UHFFFAOYSA-N
XLogP3.77
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.45
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-cyanoethylsulfanyl)phenyl]cyclobutanecarboxamide
CID 75467236
5-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]thiophene-2-carboxamide
CID 75467297
2-(3-acetylphenoxy)-N-[2-(2-cyanoethylsulfanyl)phenyl]acetamide
CID 75467334
N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylsulfonylbenzamide
CID 75467241
N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7484459
3-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylbenzamide
CID 99840514
N-(2-bromophenyl)-2-(2-cyanoethylsulfanyl)acetamide
CID 82531499
N-(2-cyanophenyl)-2-[(1S)-1-phenylethyl]sulfanylacetamide
CID 7937569
2-cyano-N-(2-methylsulfanylphenyl)acetamide
CID 82672014
(E)-N-[2-(2-cyanoethylsulfanyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 75467330
(1R,2S,4S)-N-[2-(2-cyanoethylsulfanyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98160591
N-(2-cyanophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 113244452

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyanoethylsulfanyl)phenyl]-2-propan-2-ylsulfanylacetamide?
The IUPAC name of N-[2-(2-cyanoethylsulfanyl)phenyl]-2-propan-2-ylsulfanylacetamide (CID 75467270) is N-[2-(2-cyanoethylsulfanyl)phenyl]-2-propan-2-ylsulfanylacetamide.
What is the SMILES notation for N-[2-(2-cyanoethylsulfanyl)phenyl]-2-propan-2-ylsulfanylacetamide?
The canonical SMILES for N-[2-(2-cyanoethylsulfanyl)phenyl]-2-propan-2-ylsulfanylacetamide is CC(C)SCC(=O)Nc1ccccc1SCCC#N.
What is the InChIKey of N-[2-(2-cyanoethylsulfanyl)phenyl]-2-propan-2-ylsulfanylacetamide?
The InChIKey is XVKVLSFCDCAHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS2/c1-11(2)19-10-14(17)16-12-6-3-4-7-13(12)18-9-5-8-15/h3-4,6-7,11H,5,9-10H2,1-2H3,(H,16,17).
What are the key properties of N-[2-(2-cyanoethylsulfanyl)phenyl]-2-propan-2-ylsulfanylacetamide?
N-[2-(2-cyanoethylsulfanyl)phenyl]-2-propan-2-ylsulfanylacetamide has a molecular weight of 294.45 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyanoethylsulfanyl)phenyl]-2-propan-2-ylsulfanylacetamide is sourced from PubChem (CID 75467270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).