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

C22H26N4O3S2 — CID 46809611

IUPAC1-(4-methoxyphenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazole-2-thione
SMILESCOc1ccc(-n2ccn(CN3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c2=S)cc1
InChIInChI=1S/C22H26N4O3S2/c1-18-3-9-21(10-4-18)31(27,28)25-14-11-23(12-15-25)17-24-13-16-26(22(24)30)19-5-7-20(29-2)8-6-19/h3-10,13,16H,11-12,14-15,17H2,1-2H3
InChIKeyCHDSIPXZMRBIKB-UHFFFAOYSA-N
MW458.61 g/mol
LogP3.29
Rot. Bonds6

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

1-(4-methoxyphenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazole-2-thione (PubChem CID 46809611) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazole-2-thione.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazole-2-thione
PubChem CID46809611
Molecular FormulaC22H26N4O3S2
Molecular Weight458.61 g/mol
Exact Mass458.14
IUPAC Name1-(4-methoxyphenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazole-2-thione
SMILESCOc1ccc(-n2ccn(CN3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c2=S)cc1
InChIInChI=1S/C22H26N4O3S2/c1-18-3-9-21(10-4-18)31(27,28)25-14-11-23(12-15-25)17-24-13-16-26(22(24)30)19-5-7-20(29-2)8-6-19/h3-10,13,16H,11-12,14-15,17H2,1-2H3
InChIKeyCHDSIPXZMRBIKB-UHFFFAOYSA-N
XLogP3.29
TPSA59.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.29
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)-4-(4-methylphenyl)sulfonylpiperazine
CID 798545
4-ethyl-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 9234946
1-ethyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 843240
1,3-bis[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2-thione
CID 3101518
4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole
CID 53053481
1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-(4-methoxyphenyl)imidazole-2-thione
CID 9243777
2-(4-methoxyphenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
CID 26575815
1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 1168311
4-[2-(4-methoxyphenyl)ethynyl]-1-(4-methylphenyl)sulfonylpiperidine
CID 162402019
4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 57482552
1-(4-ethylphenyl)sulfonyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 19684101
N-cyclopropyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide
CID 17376128

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazole-2-thione?
The IUPAC name of 1-(4-methoxyphenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazole-2-thione (CID 46809611) is 1-(4-methoxyphenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazole-2-thione.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazole-2-thione?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazole-2-thione is COc1ccc(-n2ccn(CN3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c2=S)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazole-2-thione?
The InChIKey is CHDSIPXZMRBIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-18-3-9-21(10-4-18)31(27,28)25-14-11-23(12-15-25)17-24-13-16-26(22(24)30)19-5-7-20(29-2)8-6-19/h3-10,13,16H,11-12,14-15,17H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazole-2-thione?
1-(4-methoxyphenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazole-2-thione has a molecular weight of 458.61 g/mol, XLogP of 3.29, 6 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-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazole-2-thione is sourced from PubChem (CID 46809611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).