4-acetyl-2-(2-prop-2-ynylsulfanylethylamino)benzonitrile

C14H14N2OS — CID 133458425

IUPAC4-acetyl-2-(2-prop-2-ynylsulfanylethylamino)benzonitrile
SMILESC#CCSCCNc1cc(C(C)=O)ccc1C#N
InChIInChI=1S/C14H14N2OS/c1-3-7-18-8-6-16-14-9-12(11(2)17)4-5-13(14)10-15/h1,4-5,9,16H,6-8H2,2H3
InChIKeyNGTNKSMZBYSXQV-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.54
Rot. Bonds6

About 4-acetyl-2-(2-prop-2-ynylsulfanylethylamino)benzonitrile

4-acetyl-2-(2-prop-2-ynylsulfanylethylamino)benzonitrile (PubChem CID 133458425) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 4-acetyl-2-(2-prop-2-ynylsulfanylethylamino)benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-(2-prop-2-ynylsulfanylethylamino)benzonitrile
PubChem CID133458425
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name4-acetyl-2-(2-prop-2-ynylsulfanylethylamino)benzonitrile
SMILESC#CCSCCNc1cc(C(C)=O)ccc1C#N
InChIInChI=1S/C14H14N2OS/c1-3-7-18-8-6-16-14-9-12(11(2)17)4-5-13(14)10-15/h1,4-5,9,16H,6-8H2,2H3
InChIKeyNGTNKSMZBYSXQV-UHFFFAOYSA-N
XLogP2.54
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-2-[2-[ethyl(methyl)amino]ethylamino]benzonitrile
CID 133442887
4-acetyl-2-[2-(2-hydroxyethoxy)ethylamino]benzonitrile
CID 133465882
4-acetyl-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzonitrile
CID 133466054
N-ethyl-4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzamide
CID 106430353
4-acetyl-2-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
CID 133457332
4-acetyl-2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]benzonitrile
CID 133457099
4-acetyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]benzonitrile
CID 133459170
4-acetyl-2-[2-(4-methoxyphenoxy)ethylamino]benzonitrile
CID 133466180
4-acetyl-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile
CID 133454895
4-acetyl-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile
CID 133454658
4-acetyl-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile
CID 133455178
4-acetyl-2-[2-[2-(trifluoromethyl)phenoxy]ethylamino]benzonitrile
CID 133457809

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-(2-prop-2-ynylsulfanylethylamino)benzonitrile?
The IUPAC name of 4-acetyl-2-(2-prop-2-ynylsulfanylethylamino)benzonitrile (CID 133458425) is 4-acetyl-2-(2-prop-2-ynylsulfanylethylamino)benzonitrile.
What is the SMILES notation for 4-acetyl-2-(2-prop-2-ynylsulfanylethylamino)benzonitrile?
The canonical SMILES for 4-acetyl-2-(2-prop-2-ynylsulfanylethylamino)benzonitrile is C#CCSCCNc1cc(C(C)=O)ccc1C#N.
What is the InChIKey of 4-acetyl-2-(2-prop-2-ynylsulfanylethylamino)benzonitrile?
The InChIKey is NGTNKSMZBYSXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-3-7-18-8-6-16-14-9-12(11(2)17)4-5-13(14)10-15/h1,4-5,9,16H,6-8H2,2H3.
What are the key properties of 4-acetyl-2-(2-prop-2-ynylsulfanylethylamino)benzonitrile?
4-acetyl-2-(2-prop-2-ynylsulfanylethylamino)benzonitrile has a molecular weight of 258.35 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-(2-prop-2-ynylsulfanylethylamino)benzonitrile is sourced from PubChem (CID 133458425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).