1-(4-methoxyphenyl)-4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]tetrazole-5-thione

C21H26N6OS — CID 9171552

IUPAC1-(4-methoxyphenyl)-4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]tetrazole-5-thione
SMILESCOc1ccc(-n2nnn(CN3CCN(Cc4cccc(C)c4)CC3)c2=S)cc1
InChIInChI=1S/C21H26N6OS/c1-17-4-3-5-18(14-17)15-24-10-12-25(13-11-24)16-26-21(29)27(23-22-26)19-6-8-20(28-2)9-7-19/h3-9,14H,10-13,15-16H2,1-2H3
InChIKeyLGUFTJYOJNOXSP-UHFFFAOYSA-N
MW410.55 g/mol
LogP2.89
Rot. Bonds6

About 1-(4-methoxyphenyl)-4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]tetrazole-5-thione

1-(4-methoxyphenyl)-4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]tetrazole-5-thione (PubChem CID 9171552) has the molecular formula C21H26N6OS and a molecular weight of 410.55 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]tetrazole-5-thione.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]tetrazole-5-thione
PubChem CID9171552
Molecular FormulaC21H26N6OS
Molecular Weight410.55 g/mol
Exact Mass410.19
IUPAC Name1-(4-methoxyphenyl)-4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]tetrazole-5-thione
SMILESCOc1ccc(-n2nnn(CN3CCN(Cc4cccc(C)c4)CC3)c2=S)cc1
InChIInChI=1S/C21H26N6OS/c1-17-4-3-5-18(14-17)15-24-10-12-25(13-11-24)16-26-21(29)27(23-22-26)19-6-8-20(28-2)9-7-19/h3-9,14H,10-13,15-16H2,1-2H3
InChIKeyLGUFTJYOJNOXSP-UHFFFAOYSA-N
XLogP2.89
TPSA51.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione
CID 9325295
1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione
CID 9330481
1-(4-methoxyphenyl)-4-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]tetrazole-5-thione
CID 9321093
1-[(3-methylphenyl)methyl]-4-[(1-phenyltetrazol-5-yl)methyl]piperazine
CID 34127088
2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-4-phenyl-1,2,4-triazole-3-thione
CID 31131872
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
4-methoxy-6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrimidine
CID 154575770
(4-methoxyphenyl)methyl-[[4-(4-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium
CID 7911362
4-ethyl-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 9279467
1-(2-methoxy-5-methylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]tetrazole-5-thione
CID 2454380
cyclopropyl-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-[(4-methoxyphenyl)methyl]azanium
CID 9281805
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1-(3-methylphenyl)methanesulfonamide
CID 29344503

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]tetrazole-5-thione?
The IUPAC name of 1-(4-methoxyphenyl)-4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]tetrazole-5-thione (CID 9171552) is 1-(4-methoxyphenyl)-4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]tetrazole-5-thione.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]tetrazole-5-thione?
The canonical SMILES for 1-(4-methoxyphenyl)-4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]tetrazole-5-thione is COc1ccc(-n2nnn(CN3CCN(Cc4cccc(C)c4)CC3)c2=S)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]tetrazole-5-thione?
The InChIKey is LGUFTJYOJNOXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6OS/c1-17-4-3-5-18(14-17)15-24-10-12-25(13-11-24)16-26-21(29)27(23-22-26)19-6-8-20(28-2)9-7-19/h3-9,14H,10-13,15-16H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]tetrazole-5-thione?
1-(4-methoxyphenyl)-4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]tetrazole-5-thione has a molecular weight of 410.55 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]tetrazole-5-thione is sourced from PubChem (CID 9171552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).