1-[4-[4-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone

C22H27N6OS+ — CID 9243905

IUPAC1-[4-[4-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CC[NH+](Cn3nnn(-c4cc(C)cc(C)c4)c3=S)CC2)cc1
InChIInChI=1S/C22H26N6OS/c1-16-12-17(2)14-21(13-16)28-22(30)27(23-24-28)15-25-8-10-26(11-9-25)20-6-4-19(5-7-20)18(3)29/h4-7,12-14H,8-11,15H2,1-3H3/p+1
InChIKeyHTJBZMMXAIPTTL-UHFFFAOYSA-O
MW423.57 g/mol
LogP1.98
Rot. Bonds5

About 1-[4-[4-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone

1-[4-[4-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone (PubChem CID 9243905) has the molecular formula C22H27N6OS+ and a molecular weight of 423.57 g/mol. Its IUPAC name is 1-[4-[4-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone
PubChem CID9243905
Molecular FormulaC22H27N6OS+
Molecular Weight423.57 g/mol
Exact Mass423.20
IUPAC Name1-[4-[4-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CC[NH+](Cn3nnn(-c4cc(C)cc(C)c4)c3=S)CC2)cc1
InChIInChI=1S/C22H26N6OS/c1-16-12-17(2)14-21(13-16)28-22(30)27(23-24-28)15-25-8-10-26(11-9-25)20-6-4-19(5-7-20)18(3)29/h4-7,12-14H,8-11,15H2,1-3H3/p+1
InChIKeyHTJBZMMXAIPTTL-UHFFFAOYSA-O
XLogP1.98
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.57
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylphenyl)-4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]tetrazole-5-thione
CID 9242751
1-[4-[4-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 27077058
1-(2,3-dimethylphenyl)-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione
CID 9241938
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7594281
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 6930719
N-cyclopropyl-2-[4-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9282031
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2-phenylethyl)acetamide
CID 8591746
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 2656205
1-[4-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 6983375
1-[4-[4-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperazin-1-yl]phenyl]ethanone
CID 2395486
1-[4-[4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 7440853
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 8591554

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone (CID 9243905) is 1-[4-[4-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CC[NH+](Cn3nnn(-c4cc(C)cc(C)c4)c3=S)CC2)cc1.
What is the InChIKey of 1-[4-[4-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone?
The InChIKey is HTJBZMMXAIPTTL-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N6OS/c1-16-12-17(2)14-21(13-16)28-22(30)27(23-24-28)15-25-8-10-26(11-9-25)20-6-4-19(5-7-20)18(3)29/h4-7,12-14H,8-11,15H2,1-3H3/p+1.
What are the key properties of 1-[4-[4-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone?
1-[4-[4-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone has a molecular weight of 423.57 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone is sourced from PubChem (CID 9243905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).