2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one;(2E)-2-[2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetonitrile;4-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1,3-dihydroimidazole-2-thione;5-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1H-imidazole;methane;2-[(1-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one;(2E)-2-[2-[(2-sulfanylidene-1,3-dihydroimidazol-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-ylidene]acetonitrile

C94H94N16O2S2 — CID 160963340

IUPAC2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one;(2E)-2-[2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetonitrile;4-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1,3-dihydroimidazole-2-thione;5-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1H-imidazole;methane;2-[(1-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one;(2E)-2-[2-[(2-sulfanylidene-1,3-dihydroimidazol-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-ylidene]acetonitrile
SMILESC.Cn1cnc(CC2CCc3ccccc3C2=O)c1.N#C/C=C1/c2ccccc2CCC1Cc1c[nH]c(=S)[nH]1.N#C/C=C1/c2ccccc2CCC1Cc1cnc[nH]1.O=C1c2ccccc2CCC1Cc1cnc[nH]1.[C-]#[N+]/C=C1\c2ccccc2CCC1Cc1c[nH]c(=S)[nH]1.[C-]#[N+]/C=C1\c2ccccc2CCC1Cc1cnc[nH]1
InChIInChI=1S/2C16H15N3S.2C16H15N3.C15H16N2O.C14H14N2O.CH4/c1-17-10-15-12(8-13-9-18-16(20)19-13)7-6-11-4-2-3-5-14(11)15;17-8-7-15-12(9-13-10-18-16(20)19-13)6-5-11-3-1-2-4-14(11)15;1-17-10-16-13(8-14-9-18-11-19-14)7-6-12-4-2-3-5-15(12)16;17-8-7-16-13(9-14-10-18-11-19-14)6-5-12-3-1-2-4-15(12)16;1-17-9-13(16-10-17)8-12-7-6-11-4-2-3-5-14(11)15(12)18;17-14-11(7-12-8-15-9-16-12)6-5-10-3-1-2-4-13(10)14;/h2-5,9-10,12H,6-8H2,(H2,18,19,20);1-4,7,10,12H,5-6,9H2,(H2,18,19,20);2-5,9-11,13H,6-8H2,(H,18,19);1-4,7,10-11,13H,5-6,9H2,(H,18,19);2-5,9-10,12H,6-8H2,1H3;1-4,8-9,11H,5-7H2,(H,15,16);1H4/b15-10-;15-7+;16-10-;16-7+;;;
InChIKeySXHFESOHFPWGHV-SFSJJBKQSA-N
MW1544.03 g/mol
LogP19.96
Rot. Bonds12

About 2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one;(2E)-2-[2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetonitrile;4-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1,3-dihydroimidazole-2-thione;5-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1H-imidazole;methane;2-[(1-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one;(2E)-2-[2-[(2-sulfanylidene-1,3-dihydroimidazol-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-ylidene]acetonitrile

2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one;(2E)-2-[2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetonitrile;4-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1,3-dihydroimidazole-2-thione;5-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1H-imidazole;methane;2-[(1-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one;(2E)-2-[2-[(2-sulfanylidene-1,3-dihydroimidazol-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-ylidene]acetonitrile (PubChem CID 160963340) has the molecular formula C94H94N16O2S2 and a molecular weight of 1544.03 g/mol. Its IUPAC name is 2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one;(2E)-2-[2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetonitrile;4-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1,3-dihydroimidazole-2-thione;5-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1H-imidazole;methane;2-[(1-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one;(2E)-2-[2-[(2-sulfanylidene-1,3-dihydroimidazol-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-ylidene]acetonitrile.

Molecular Properties

Compound Name2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one;(2E)-2-[2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetonitrile;4-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1,3-dihydroimidazole-2-thione;5-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1H-imidazole;methane;2-[(1-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one;(2E)-2-[2-[(2-sulfanylidene-1,3-dihydroimidazol-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-ylidene]acetonitrile
PubChem CID160963340
Molecular FormulaC94H94N16O2S2
Molecular Weight1544.03 g/mol
Exact Mass1542.72
IUPAC Name2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one;(2E)-2-[2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetonitrile;4-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1,3-dihydroimidazole-2-thione;5-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1H-imidazole;methane;2-[(1-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one;(2E)-2-[2-[(2-sulfanylidene-1,3-dihydroimidazol-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-ylidene]acetonitrile
SMILESC.Cn1cnc(CC2CCc3ccccc3C2=O)c1.N#C/C=C1/c2ccccc2CCC1Cc1c[nH]c(=S)[nH]1.N#C/C=C1/c2ccccc2CCC1Cc1cnc[nH]1.O=C1c2ccccc2CCC1Cc1cnc[nH]1.[C-]#[N+]/C=C1\c2ccccc2CCC1Cc1c[nH]c(=S)[nH]1.[C-]#[N+]/C=C1\c2ccccc2CCC1Cc1cnc[nH]1
InChIInChI=1S/2C16H15N3S.2C16H15N3.C15H16N2O.C14H14N2O.CH4/c1-17-10-15-12(8-13-9-18-16(20)19-13)7-6-11-4-2-3-5-14(11)15;17-8-7-15-12(9-13-10-18-16(20)19-13)6-5-11-3-1-2-4-14(11)15;1-17-10-16-13(8-14-9-18-11-19-14)7-6-12-4-2-3-5-15(12)16;17-8-7-16-13(9-14-10-18-11-19-14)6-5-12-3-1-2-4-15(12)16;1-17-9-13(16-10-17)8-12-7-6-11-4-2-3-5-14(11)15(12)18;17-14-11(7-12-8-15-9-16-12)6-5-10-3-1-2-4-13(10)14;/h2-5,9-10,12H,6-8H2,(H2,18,19,20);1-4,7,10,12H,5-6,9H2,(H2,18,19,20);2-5,9-11,13H,6-8H2,(H,18,19);1-4,7,10-11,13H,5-6,9H2,(H,18,19);2-5,9-10,12H,6-8H2,1H3;1-4,8-9,11H,5-7H2,(H,15,16);1H4/b15-10-;15-7+;16-10-;16-7+;;;
InChIKeySXHFESOHFPWGHV-SFSJJBKQSA-N
XLogP19.96
TPSA257.46 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001544.03
LogP ≤ 519.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one;(2E)-2-[2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetonitrile;4-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1,3-dihydroimidazole-2-thione;5-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1H-imidazole;methane;2-[(1-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one;(2E)-2-[2-[(2-sulfanylidene-1,3-dihydroimidazol-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-ylidene]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one;(2E)-2-[2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetonitrile;4-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1,3-dihydroimidazole-2-thione;5-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1H-imidazole;methane;2-[(1-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one;(2E)-2-[2-[(2-sulfanylidene-1,3-dihydroimidazol-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-ylidene]acetonitrile?
The IUPAC name of 2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one;(2E)-2-[2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetonitrile;4-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1,3-dihydroimidazole-2-thione;5-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1H-imidazole;methane;2-[(1-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one;(2E)-2-[2-[(2-sulfanylidene-1,3-dihydroimidazol-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-ylidene]acetonitrile (CID 160963340) is 2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one;(2E)-2-[2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetonitrile;4-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1,3-dihydroimidazole-2-thione;5-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1H-imidazole;methane;2-[(1-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one;(2E)-2-[2-[(2-sulfanylidene-1,3-dihydroimidazol-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-ylidene]acetonitrile.
What is the SMILES notation for 2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one;(2E)-2-[2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetonitrile;4-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1,3-dihydroimidazole-2-thione;5-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1H-imidazole;methane;2-[(1-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one;(2E)-2-[2-[(2-sulfanylidene-1,3-dihydroimidazol-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-ylidene]acetonitrile?
The canonical SMILES for 2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one;(2E)-2-[2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetonitrile;4-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1,3-dihydroimidazole-2-thione;5-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1H-imidazole;methane;2-[(1-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one;(2E)-2-[2-[(2-sulfanylidene-1,3-dihydroimidazol-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-ylidene]acetonitrile is C.Cn1cnc(CC2CCc3ccccc3C2=O)c1.N#C/C=C1/c2ccccc2CCC1Cc1c[nH]c(=S)[nH]1.N#C/C=C1/c2ccccc2CCC1Cc1cnc[nH]1.O=C1c2ccccc2CCC1Cc1cnc[nH]1.[C-]#[N+]/C=C1\c2ccccc2CCC1Cc1c[nH]c(=S)[nH]1.[C-]#[N+]/C=C1\c2ccccc2CCC1Cc1cnc[nH]1.
What is the InChIKey of 2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one;(2E)-2-[2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetonitrile;4-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1,3-dihydroimidazole-2-thione;5-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1H-imidazole;methane;2-[(1-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one;(2E)-2-[2-[(2-sulfanylidene-1,3-dihydroimidazol-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-ylidene]acetonitrile?
The InChIKey is SXHFESOHFPWGHV-SFSJJBKQSA-N. The full InChI is InChI=1S/2C16H15N3S.2C16H15N3.C15H16N2O.C14H14N2O.CH4/c1-17-10-15-12(8-13-9-18-16(20)19-13)7-6-11-4-2-3-5-14(11)15;17-8-7-15-12(9-13-10-18-16(20)19-13)6-5-11-3-1-2-4-14(11)15;1-17-10-16-13(8-14-9-18-11-19-14)7-6-12-4-2-3-5-15(12)16;17-8-7-16-13(9-14-10-18-11-19-14)6-5-12-3-1-2-4-15(12)16;1-17-9-13(16-10-17)8-12-7-6-11-4-2-3-5-14(11)15(12)18;17-14-11(7-12-8-15-9-16-12)6-5-10-3-1-2-4-13(10)14;/h2-5,9-10,12H,6-8H2,(H2,18,19,20);1-4,7,10,12H,5-6,9H2,(H2,18,19,20);2-5,9-11,13H,6-8H2,(H,18,19);1-4,7,10-11,13H,5-6,9H2,(H,18,19);2-5,9-10,12H,6-8H2,1H3;1-4,8-9,11H,5-7H2,(H,15,16);1H4/b15-10-;15-7+;16-10-;16-7+;;;.
What are the key properties of 2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one;(2E)-2-[2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetonitrile;4-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1,3-dihydroimidazole-2-thione;5-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1H-imidazole;methane;2-[(1-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one;(2E)-2-[2-[(2-sulfanylidene-1,3-dihydroimidazol-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-ylidene]acetonitrile?
2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one;(2E)-2-[2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetonitrile;4-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1,3-dihydroimidazole-2-thione;5-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1H-imidazole;methane;2-[(1-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one;(2E)-2-[2-[(2-sulfanylidene-1,3-dihydroimidazol-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-ylidene]acetonitrile has a molecular weight of 1544.03 g/mol, XLogP of 19.96, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one;(2E)-2-[2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetonitrile;4-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1,3-dihydroimidazole-2-thione;5-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1H-imidazole;methane;2-[(1-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one;(2E)-2-[2-[(2-sulfanylidene-1,3-dihydroimidazol-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-ylidene]acetonitrile is sourced from PubChem (CID 160963340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).