1-(2,3-dimethylphenyl)-4-[[4-(thiophen-3-ylmethyl)piperazine-1,4-diium-1-yl]methyl]tetrazole-5-thione

C19H26N6S2+2 — CID 9332223

IUPAC1-(2,3-dimethylphenyl)-4-[[4-(thiophen-3-ylmethyl)piperazine-1,4-diium-1-yl]methyl]tetrazole-5-thione
SMILESCc1cccc(-n2nnn(C[NH+]3CC[NH+](Cc4ccsc4)CC3)c2=S)c1C
InChIInChI=1S/C19H24N6S2/c1-15-4-3-5-18(16(15)2)25-19(26)24(20-21-25)14-23-9-7-22(8-10-23)12-17-6-11-27-13-17/h3-6,11,13H,7-10,12,14H2,1-2H3/p+2
InChIKeyZYNNCCKEMDWHLZ-UHFFFAOYSA-P
MW402.59 g/mol
LogP0.42
Rot. Bonds5

About 1-(2,3-dimethylphenyl)-4-[[4-(thiophen-3-ylmethyl)piperazine-1,4-diium-1-yl]methyl]tetrazole-5-thione

1-(2,3-dimethylphenyl)-4-[[4-(thiophen-3-ylmethyl)piperazine-1,4-diium-1-yl]methyl]tetrazole-5-thione (PubChem CID 9332223) has the molecular formula C19H26N6S2+2 and a molecular weight of 402.59 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-[[4-(thiophen-3-ylmethyl)piperazine-1,4-diium-1-yl]methyl]tetrazole-5-thione.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-[[4-(thiophen-3-ylmethyl)piperazine-1,4-diium-1-yl]methyl]tetrazole-5-thione
PubChem CID9332223
Molecular FormulaC19H26N6S2+2
Molecular Weight402.59 g/mol
Exact Mass402.16
IUPAC Name1-(2,3-dimethylphenyl)-4-[[4-(thiophen-3-ylmethyl)piperazine-1,4-diium-1-yl]methyl]tetrazole-5-thione
SMILESCc1cccc(-n2nnn(C[NH+]3CC[NH+](Cc4ccsc4)CC3)c2=S)c1C
InChIInChI=1S/C19H24N6S2/c1-15-4-3-5-18(16(15)2)25-19(26)24(20-21-25)14-23-9-7-22(8-10-23)12-17-6-11-27-13-17/h3-6,11,13H,7-10,12,14H2,1-2H3/p+2
InChIKeyZYNNCCKEMDWHLZ-UHFFFAOYSA-P
XLogP0.42
TPSA44.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.59
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-4-[[4-(thiophen-3-ylmethyl)piperazine-1,4-diium-1-yl]methyl]tetrazole-5-thione?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-[[4-(thiophen-3-ylmethyl)piperazine-1,4-diium-1-yl]methyl]tetrazole-5-thione (CID 9332223) is 1-(2,3-dimethylphenyl)-4-[[4-(thiophen-3-ylmethyl)piperazine-1,4-diium-1-yl]methyl]tetrazole-5-thione.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-[[4-(thiophen-3-ylmethyl)piperazine-1,4-diium-1-yl]methyl]tetrazole-5-thione?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-[[4-(thiophen-3-ylmethyl)piperazine-1,4-diium-1-yl]methyl]tetrazole-5-thione is Cc1cccc(-n2nnn(C[NH+]3CC[NH+](Cc4ccsc4)CC3)c2=S)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-[[4-(thiophen-3-ylmethyl)piperazine-1,4-diium-1-yl]methyl]tetrazole-5-thione?
The InChIKey is ZYNNCCKEMDWHLZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H24N6S2/c1-15-4-3-5-18(16(15)2)25-19(26)24(20-21-25)14-23-9-7-22(8-10-23)12-17-6-11-27-13-17/h3-6,11,13H,7-10,12,14H2,1-2H3/p+2.
What are the key properties of 1-(2,3-dimethylphenyl)-4-[[4-(thiophen-3-ylmethyl)piperazine-1,4-diium-1-yl]methyl]tetrazole-5-thione?
1-(2,3-dimethylphenyl)-4-[[4-(thiophen-3-ylmethyl)piperazine-1,4-diium-1-yl]methyl]tetrazole-5-thione has a molecular weight of 402.59 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-4-[[4-(thiophen-3-ylmethyl)piperazine-1,4-diium-1-yl]methyl]tetrazole-5-thione is sourced from PubChem (CID 9332223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).