1-(4-methoxyphenyl)-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]imidazole-2-thione

C23H26N4O3S2 — CID 17477615

IUPAC1-(4-methoxyphenyl)-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]imidazole-2-thione
SMILESCOc1ccc(-n2ccn(CN3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)c2=S)cc1
InChIInChI=1S/C23H26N4O3S2/c1-30-22-9-7-21(8-10-22)27-17-14-25(23(27)31)19-24-12-15-26(16-13-24)32(28,29)18-11-20-5-3-2-4-6-20/h2-11,14,17-18H,12-13,15-16,19H2,1H3/b18-11+
InChIKeyVLYKMBZSGBQFKS-WOJGMQOQSA-N
MW470.62 g/mol
LogP3.59
Rot. Bonds7

About 1-(4-methoxyphenyl)-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]imidazole-2-thione

1-(4-methoxyphenyl)-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]imidazole-2-thione (PubChem CID 17477615) has the molecular formula C23H26N4O3S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]imidazole-2-thione.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]imidazole-2-thione
PubChem CID17477615
Molecular FormulaC23H26N4O3S2
Molecular Weight470.62 g/mol
Exact Mass470.14
IUPAC Name1-(4-methoxyphenyl)-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]imidazole-2-thione
SMILESCOc1ccc(-n2ccn(CN3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)c2=S)cc1
InChIInChI=1S/C23H26N4O3S2/c1-30-22-9-7-21(8-10-22)27-17-14-25(23(27)31)19-24-12-15-26(16-13-24)32(28,29)18-11-20-5-3-2-4-6-20/h2-11,14,17-18H,12-13,15-16,19H2,1H3/b18-11+
InChIKeyVLYKMBZSGBQFKS-WOJGMQOQSA-N
XLogP3.59
TPSA59.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]imidazole-2-thione
CID 46809593
1-(4-methoxyphenyl)-4-(2-phenylethenylsulfonyl)piperazine
CID 1192953
1-(4-methoxyphenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazole-2-thione
CID 46809611
1-[2-(4-methoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazine
CID 17486378
1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-(4-methoxyphenyl)imidazole-2-thione
CID 9243777
5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 27367901
1-[(2-ethylmorpholin-4-yl)methyl]-3-(4-methoxyphenyl)imidazole-2-thione
CID 43054737
4-cyclopropyl-5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 9235075
2-(3-methoxyphenyl)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethanone
CID 78568583
1-phenyl-4-(2-phenylethenylsulfonyl)piperazine
CID 877215
3-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-one
CID 4834365
N-[(4-methoxyphenyl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 7959643

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]imidazole-2-thione?
The IUPAC name of 1-(4-methoxyphenyl)-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]imidazole-2-thione (CID 17477615) is 1-(4-methoxyphenyl)-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]imidazole-2-thione.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]imidazole-2-thione?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]imidazole-2-thione is COc1ccc(-n2ccn(CN3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)c2=S)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]imidazole-2-thione?
The InChIKey is VLYKMBZSGBQFKS-WOJGMQOQSA-N. The full InChI is InChI=1S/C23H26N4O3S2/c1-30-22-9-7-21(8-10-22)27-17-14-25(23(27)31)19-24-12-15-26(16-13-24)32(28,29)18-11-20-5-3-2-4-6-20/h2-11,14,17-18H,12-13,15-16,19H2,1H3/b18-11+.
What are the key properties of 1-(4-methoxyphenyl)-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]imidazole-2-thione?
1-(4-methoxyphenyl)-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]imidazole-2-thione has a molecular weight of 470.62 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]imidazole-2-thione is sourced from PubChem (CID 17477615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).