ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-4-carboxylate

C18H26N5O2S+ — CID 9245475

IUPACethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cn2nnn(-c3cccc(C)c3C)c2=S)CC1
InChIInChI=1S/C18H25N5O2S/c1-4-25-17(24)15-8-10-21(11-9-15)12-22-18(26)23(20-19-22)16-7-5-6-13(2)14(16)3/h5-7,15H,4,8-12H2,1-3H3/p+1
InChIKeyGWTGRHVTXIVZMI-UHFFFAOYSA-O
MW376.51 g/mol
LogP1.23
Rot. Bonds5

About ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-4-carboxylate

ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-4-carboxylate (PubChem CID 9245475) has the molecular formula C18H26N5O2S+ and a molecular weight of 376.51 g/mol. Its IUPAC name is ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-4-carboxylate
PubChem CID9245475
Molecular FormulaC18H26N5O2S+
Molecular Weight376.51 g/mol
Exact Mass376.18
IUPAC Nameethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cn2nnn(-c3cccc(C)c3C)c2=S)CC1
InChIInChI=1S/C18H25N5O2S/c1-4-25-17(24)15-8-10-21(11-9-15)12-22-18(26)23(20-19-22)16-7-5-6-13(2)14(16)3/h5-7,15H,4,8-12H2,1-3H3/p+1
InChIKeyGWTGRHVTXIVZMI-UHFFFAOYSA-O
XLogP1.23
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidine-4-carboxylate
CID 9245476
N-tert-butyl-2-[4-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9245380
1-(2,3-dimethylphenyl)-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione
CID 9241938
ethyl (3R)-1-[[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-3-carboxylate
CID 9242969
ethyl 1-[(1-sulfanylidene-3H-[1,2,4]triazolo[4,3-a]benzimidazol-2-yl)methyl]piperidin-1-ium-4-carboxylate
CID 2486487
ethyl (3S)-1-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate
CID 2374778
ethyl 1-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperidin-1-ium-4-carboxylate
CID 7911137
N-cyclopropyl-2-[4-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9282031
ethyl 1-[(2R)-2-(2,3-dimethylphenoxy)butanoyl]piperidine-4-carboxylate
CID 99951586
ethyl 1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate
CID 9169595
ethyl (3R)-1-(2,3-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338799
ethyl 1-[(4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 7047536

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-4-carboxylate (CID 9245475) is ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](Cn2nnn(-c3cccc(C)c3C)c2=S)CC1.
What is the InChIKey of ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-4-carboxylate?
The InChIKey is GWTGRHVTXIVZMI-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H25N5O2S/c1-4-25-17(24)15-8-10-21(11-9-15)12-22-18(26)23(20-19-22)16-7-5-6-13(2)14(16)3/h5-7,15H,4,8-12H2,1-3H3/p+1.
What are the key properties of ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-4-carboxylate has a molecular weight of 376.51 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 9245475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).