2-cyano-N-(4-propylsulfanylphenyl)acetamide

C12H14N2OS — CID 168521370

IUPAC2-cyano-N-(4-propylsulfanylphenyl)acetamide
SMILESCCCSc1ccc(NC(=O)CC#N)cc1
InChIInChI=1S/C12H14N2OS/c1-2-9-16-11-5-3-10(4-6-11)14-12(15)7-8-13/h3-6H,2,7,9H2,1H3,(H,14,15)
InChIKeyKRUQMZZJEPHFNO-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.04
Rot. Bonds5

About 2-cyano-N-(4-propylsulfanylphenyl)acetamide

2-cyano-N-(4-propylsulfanylphenyl)acetamide (PubChem CID 168521370) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-cyano-N-(4-propylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-cyano-N-(4-propylsulfanylphenyl)acetamide
PubChem CID168521370
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name2-cyano-N-(4-propylsulfanylphenyl)acetamide
SMILESCCCSc1ccc(NC(=O)CC#N)cc1
InChIInChI=1S/C12H14N2OS/c1-2-9-16-11-5-3-10(4-6-11)14-12(15)7-8-13/h3-6H,2,7,9H2,1H3,(H,14,15)
InChIKeyKRUQMZZJEPHFNO-UHFFFAOYSA-N
XLogP3.04
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(4-propylsulfanylphenyl)acetamide?
The IUPAC name of 2-cyano-N-(4-propylsulfanylphenyl)acetamide (CID 168521370) is 2-cyano-N-(4-propylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-cyano-N-(4-propylsulfanylphenyl)acetamide?
The canonical SMILES for 2-cyano-N-(4-propylsulfanylphenyl)acetamide is CCCSc1ccc(NC(=O)CC#N)cc1.
What is the InChIKey of 2-cyano-N-(4-propylsulfanylphenyl)acetamide?
The InChIKey is KRUQMZZJEPHFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-2-9-16-11-5-3-10(4-6-11)14-12(15)7-8-13/h3-6H,2,7,9H2,1H3,(H,14,15).
What are the key properties of 2-cyano-N-(4-propylsulfanylphenyl)acetamide?
2-cyano-N-(4-propylsulfanylphenyl)acetamide has a molecular weight of 234.32 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(4-propylsulfanylphenyl)acetamide is sourced from PubChem (CID 168521370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).