N-[(4-cyanophenyl)methyl]-N-prop-2-enyl-2-(thian-4-yl)acetamide

C18H22N2OS — CID 75427071

IUPACN-[(4-cyanophenyl)methyl]-N-prop-2-enyl-2-(thian-4-yl)acetamide
SMILESC=CCN(Cc1ccc(C#N)cc1)C(=O)CC1CCSCC1
InChIInChI=1S/C18H22N2OS/c1-2-9-20(14-17-5-3-16(13-19)4-6-17)18(21)12-15-7-10-22-11-8-15/h2-6,15H,1,7-12,14H2
InChIKeyGAPMOVVDYJDMJT-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.61
Rot. Bonds6

About N-[(4-cyanophenyl)methyl]-N-prop-2-enyl-2-(thian-4-yl)acetamide

N-[(4-cyanophenyl)methyl]-N-prop-2-enyl-2-(thian-4-yl)acetamide (PubChem CID 75427071) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-N-prop-2-enyl-2-(thian-4-yl)acetamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-N-prop-2-enyl-2-(thian-4-yl)acetamide
PubChem CID75427071
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC NameN-[(4-cyanophenyl)methyl]-N-prop-2-enyl-2-(thian-4-yl)acetamide
SMILESC=CCN(Cc1ccc(C#N)cc1)C(=O)CC1CCSCC1
InChIInChI=1S/C18H22N2OS/c1-2-9-20(14-17-5-3-16(13-19)4-6-17)18(21)12-15-7-10-22-11-8-15/h2-6,15H,1,7-12,14H2
InChIKeyGAPMOVVDYJDMJT-UHFFFAOYSA-N
XLogP3.61
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyanophenyl)-N-(thian-4-ylmethyl)acetamide
CID 115625108
N-[(4-cyanophenyl)methyl]-N-methyl-2-(prop-2-enylamino)acetamide
CID 79285400
N-[(4-cyanophenyl)methyl]-5-[(2S)-oxolan-2-yl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide
CID 96550235
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide;hydrochloride
CID 119688622
2-(4-cyanophenyl)-N-(2-methoxyethyl)-N-prop-2-enylacetamide
CID 103338978
N-[(2-methylphenyl)methyl]-2-(oxan-4-yl)-N-prop-2-enylacetamide
CID 50984697
N-(4-cyanophenyl)-2-cyclopentyl-N-methylacetamide
CID 55141963
N-benzyl-N-(2-cyanoethyl)-2-cyclopentylacetamide
CID 54786502
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide
CID 119758128
N,N-dibenzyl-2-cyclopentylacetamide
CID 112760283
N,N-dibenzyl-2-piperidin-4-ylacetamide
CID 119669950
2-(1-aminocyclobutyl)-N-[(4-cyanophenyl)methyl]-N-methylacetamide
CID 79853828

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-N-prop-2-enyl-2-(thian-4-yl)acetamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-N-prop-2-enyl-2-(thian-4-yl)acetamide (CID 75427071) is N-[(4-cyanophenyl)methyl]-N-prop-2-enyl-2-(thian-4-yl)acetamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-N-prop-2-enyl-2-(thian-4-yl)acetamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-N-prop-2-enyl-2-(thian-4-yl)acetamide is C=CCN(Cc1ccc(C#N)cc1)C(=O)CC1CCSCC1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-N-prop-2-enyl-2-(thian-4-yl)acetamide?
The InChIKey is GAPMOVVDYJDMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-2-9-20(14-17-5-3-16(13-19)4-6-17)18(21)12-15-7-10-22-11-8-15/h2-6,15H,1,7-12,14H2.
What are the key properties of N-[(4-cyanophenyl)methyl]-N-prop-2-enyl-2-(thian-4-yl)acetamide?
N-[(4-cyanophenyl)methyl]-N-prop-2-enyl-2-(thian-4-yl)acetamide has a molecular weight of 314.45 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-N-prop-2-enyl-2-(thian-4-yl)acetamide is sourced from PubChem (CID 75427071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).