4-(2-anilinoacetyl)benzonitrile;ethane;4-(1-phenylimidazol-4-yl)benzonitrile;4-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzonitrile

C53H52N8OS — CID 160999105

IUPAC4-(2-anilinoacetyl)benzonitrile;ethane;4-(1-phenylimidazol-4-yl)benzonitrile;4-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzonitrile
SMILESCC.CC.CC.N#Cc1ccc(-c2cn(-c3ccccc3)c(=S)[nH]2)cc1.N#Cc1ccc(-c2cn(-c3ccccc3)cn2)cc1.N#Cc1ccc(C(=O)CNc2ccccc2)cc1
InChIInChI=1S/C16H11N3S.C16H11N3.C15H12N2O.3C2H6/c17-10-12-6-8-13(9-7-12)15-11-19(16(20)18-15)14-4-2-1-3-5-14;17-10-13-6-8-14(9-7-13)16-11-19(12-18-16)15-4-2-1-3-5-15;16-10-12-6-8-13(9-7-12)15(18)11-17-14-4-2-1-3-5-14;3*1-2/h1-9,11H,(H,18,20);1-9,11-12H;1-9,17H,11H2;3*1-2H3
InChIKeyTVQAEAWZLLTGOO-UHFFFAOYSA-N
MW849.12 g/mol
LogP13.42
Rot. Bonds8

About 4-(2-anilinoacetyl)benzonitrile;ethane;4-(1-phenylimidazol-4-yl)benzonitrile;4-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzonitrile

4-(2-anilinoacetyl)benzonitrile;ethane;4-(1-phenylimidazol-4-yl)benzonitrile;4-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzonitrile (PubChem CID 160999105) has the molecular formula C53H52N8OS and a molecular weight of 849.12 g/mol. Its IUPAC name is 4-(2-anilinoacetyl)benzonitrile;ethane;4-(1-phenylimidazol-4-yl)benzonitrile;4-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzonitrile.

Molecular Properties

Compound Name4-(2-anilinoacetyl)benzonitrile;ethane;4-(1-phenylimidazol-4-yl)benzonitrile;4-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzonitrile
PubChem CID160999105
Molecular FormulaC53H52N8OS
Molecular Weight849.12 g/mol
Exact Mass848.40
IUPAC Name4-(2-anilinoacetyl)benzonitrile;ethane;4-(1-phenylimidazol-4-yl)benzonitrile;4-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzonitrile
SMILESCC.CC.CC.N#Cc1ccc(-c2cn(-c3ccccc3)c(=S)[nH]2)cc1.N#Cc1ccc(-c2cn(-c3ccccc3)cn2)cc1.N#Cc1ccc(C(=O)CNc2ccccc2)cc1
InChIInChI=1S/C16H11N3S.C16H11N3.C15H12N2O.3C2H6/c17-10-12-6-8-13(9-7-12)15-11-19(16(20)18-15)14-4-2-1-3-5-14;17-10-13-6-8-14(9-7-13)16-11-19(12-18-16)15-4-2-1-3-5-15;16-10-12-6-8-13(9-7-12)15(18)11-17-14-4-2-1-3-5-14;3*1-2/h1-9,11H,(H,18,20);1-9,11-12H;1-9,17H,11H2;3*1-2H3
InChIKeyTVQAEAWZLLTGOO-UHFFFAOYSA-N
XLogP13.42
TPSA139.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.12
LogP ≤ 513.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-{5-[(4-Benzoyl-phenylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9952441
2-amino-5-(biphenyl-4-yl)-1-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-imidazol-3-ium
CID 3431811
2-(4-acetylphenyl)-N-[2-[[1,4-bis(4-fluorophenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylacetamide
CID 70313840
N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[4-[4-(cyclohexylcarbamothioyl)piperazin-1-yl]phenyl]-3-fluorobenzamide
CID 88032542
N-[4-[4-(benzylcarbamothioyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluorobenzamide
CID 88032550
N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluoro-N-[4-[4-(2-methylpropylcarbamothioyl)piperazin-1-yl]phenyl]benzamide
CID 88032553
N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluoro-N-[4-[4-(propylcarbamothioyl)piperazin-1-yl]phenyl]benzamide
CID 88032589
3-(4-Acetylphenyl)-1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea
CID 139942686
4-[7-(4-formylphenyl)-5-methylidene-8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrimidin-2-yl]benzonitrile;N,N',N'-trimethylethane-1,2-diamine
CID 144691896
2-[2-Amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
CID 4682041
2-amino-3-[2-(biphenyl-4-yl)-2-oxoethyl]-5-(4-fluorophenyl)-1-methyl-1H-imidazol-3-ium
CID 5109876
2-[N-Benzyl-1-(4-fluorophenyl)formamido]-N-[1,4-bis(4-methylphenyl)-1H-imidazol-2-YL]acetamide
CID 45993739

Frequently Asked Questions

What is the IUPAC name of 4-(2-anilinoacetyl)benzonitrile;ethane;4-(1-phenylimidazol-4-yl)benzonitrile;4-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzonitrile?
The IUPAC name of 4-(2-anilinoacetyl)benzonitrile;ethane;4-(1-phenylimidazol-4-yl)benzonitrile;4-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzonitrile (CID 160999105) is 4-(2-anilinoacetyl)benzonitrile;ethane;4-(1-phenylimidazol-4-yl)benzonitrile;4-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzonitrile.
What is the SMILES notation for 4-(2-anilinoacetyl)benzonitrile;ethane;4-(1-phenylimidazol-4-yl)benzonitrile;4-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzonitrile?
The canonical SMILES for 4-(2-anilinoacetyl)benzonitrile;ethane;4-(1-phenylimidazol-4-yl)benzonitrile;4-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzonitrile is CC.CC.CC.N#Cc1ccc(-c2cn(-c3ccccc3)c(=S)[nH]2)cc1.N#Cc1ccc(-c2cn(-c3ccccc3)cn2)cc1.N#Cc1ccc(C(=O)CNc2ccccc2)cc1.
What is the InChIKey of 4-(2-anilinoacetyl)benzonitrile;ethane;4-(1-phenylimidazol-4-yl)benzonitrile;4-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzonitrile?
The InChIKey is TVQAEAWZLLTGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3S.C16H11N3.C15H12N2O.3C2H6/c17-10-12-6-8-13(9-7-12)15-11-19(16(20)18-15)14-4-2-1-3-5-14;17-10-13-6-8-14(9-7-13)16-11-19(12-18-16)15-4-2-1-3-5-15;16-10-12-6-8-13(9-7-12)15(18)11-17-14-4-2-1-3-5-14;3*1-2/h1-9,11H,(H,18,20);1-9,11-12H;1-9,17H,11H2;3*1-2H3.
What are the key properties of 4-(2-anilinoacetyl)benzonitrile;ethane;4-(1-phenylimidazol-4-yl)benzonitrile;4-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzonitrile?
4-(2-anilinoacetyl)benzonitrile;ethane;4-(1-phenylimidazol-4-yl)benzonitrile;4-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzonitrile has a molecular weight of 849.12 g/mol, XLogP of 13.42, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-anilinoacetyl)benzonitrile;ethane;4-(1-phenylimidazol-4-yl)benzonitrile;4-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzonitrile is sourced from PubChem (CID 160999105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).