1-(2,3-dimethylphenyl)-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione

C20H25N6S+ — CID 9241938

IUPAC1-(2,3-dimethylphenyl)-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione
SMILESCc1cccc(-n2nnn(C[NH+]3CCN(c4ccccc4)CC3)c2=S)c1C
InChIInChI=1S/C20H24N6S/c1-16-7-6-10-19(17(16)2)26-20(27)25(21-22-26)15-23-11-13-24(14-12-23)18-8-4-3-5-9-18/h3-10H,11-15H2,1-2H3/p+1
InChIKeyQUYVLZFGVARBTQ-UHFFFAOYSA-O
MW381.53 g/mol
LogP1.78
Rot. Bonds4

About 1-(2,3-dimethylphenyl)-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione

1-(2,3-dimethylphenyl)-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione (PubChem CID 9241938) has the molecular formula C20H25N6S+ and a molecular weight of 381.53 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione
PubChem CID9241938
Molecular FormulaC20H25N6S+
Molecular Weight381.53 g/mol
Exact Mass381.19
IUPAC Name1-(2,3-dimethylphenyl)-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione
SMILESCc1cccc(-n2nnn(C[NH+]3CCN(c4ccccc4)CC3)c2=S)c1C
InChIInChI=1S/C20H24N6S/c1-16-7-6-10-19(17(16)2)26-20(27)25(21-22-26)15-23-11-13-24(14-12-23)18-8-4-3-5-9-18/h3-10H,11-15H2,1-2H3/p+1
InChIKeyQUYVLZFGVARBTQ-UHFFFAOYSA-O
XLogP1.78
TPSA43.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.53
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-4-carboxylate
CID 9245475
1-(2,3-dimethylphenyl)-4-[[4-(thiophen-3-ylmethyl)piperazine-1,4-diium-1-yl]methyl]tetrazole-5-thione
CID 9332223
1-(3,4-dimethylphenyl)-4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]tetrazole-5-thione
CID 9242751
N-tert-butyl-2-[4-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9245380
1-(3-fluorophenyl)-4-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione
CID 9280823
1-[4-[4-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 9243905
ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidine-4-carboxylate
CID 9245476
1-(2,3-dimethylphenyl)-4-[(2-methylphenyl)methyl]piperazin-4-ium
CID 6983204
N-(2,3-dimethylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 2060925
1-(2,3-dimethylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione
CID 9243485
5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 2349421
1-(2,3-dimethylphenyl)-4-(1-phenyltetrazol-5-yl)piperazine
CID 9311510

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione (CID 9241938) is 1-(2,3-dimethylphenyl)-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione is Cc1cccc(-n2nnn(C[NH+]3CCN(c4ccccc4)CC3)c2=S)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione?
The InChIKey is QUYVLZFGVARBTQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N6S/c1-16-7-6-10-19(17(16)2)26-20(27)25(21-22-26)15-23-11-13-24(14-12-23)18-8-4-3-5-9-18/h3-10H,11-15H2,1-2H3/p+1.
What are the key properties of 1-(2,3-dimethylphenyl)-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione?
1-(2,3-dimethylphenyl)-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione has a molecular weight of 381.53 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione is sourced from PubChem (CID 9241938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).