[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium

C20H25N6OS+ — CID 9323255

IUPAC[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCNC(=O)c1ccc(C[NH+](C)Cn2nnn(-c3ccc(C)cc3C)c2=S)cc1
InChIInChI=1S/C20H24N6OS/c1-14-5-10-18(15(2)11-14)26-20(28)25(22-23-26)13-24(4)12-16-6-8-17(9-7-16)19(27)21-3/h5-11H,12-13H2,1-4H3,(H,21,27)/p+1
InChIKeyUUOXVBRTEBBHAP-UHFFFAOYSA-O
MW397.53 g/mol
LogP1.45
Rot. Bonds6

About [4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium

[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium (PubChem CID 9323255) has the molecular formula C20H25N6OS+ and a molecular weight of 397.53 g/mol. Its IUPAC name is [4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium.

Molecular Properties

Compound Name[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
PubChem CID9323255
Molecular FormulaC20H25N6OS+
Molecular Weight397.53 g/mol
Exact Mass397.18
IUPAC Name[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCNC(=O)c1ccc(C[NH+](C)Cn2nnn(-c3ccc(C)cc3C)c2=S)cc1
InChIInChI=1S/C20H24N6OS/c1-14-5-10-18(15(2)11-14)26-20(28)25(22-23-26)13-24(4)12-16-6-8-17(9-7-16)19(27)21-3/h5-11H,12-13H2,1-4H3,(H,21,27)/p+1
InChIKeyUUOXVBRTEBBHAP-UHFFFAOYSA-O
XLogP1.45
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium with MolForge

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Related Compounds

[4-(4-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9323148
[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9317608
[4-ethyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9323985
3-(2,5-dimethylphenoxy)propyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9125584
4-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-methylbenzamide
CID 8691758
N-cyclopropyl-2-[4-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9282031
N-tert-butyl-2-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]acetamide
CID 9280989
(4-tert-butylphenyl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123291
methyl-(3-methylbut-2-enyl)-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124553
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(4-nitrophenyl)methyl]azanium
CID 9003026
3-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-methylbenzamide
CID 8691769
4-[[(2,4-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylbenzamide
CID 26542020

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The IUPAC name of [4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium (CID 9323255) is [4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium.
What is the SMILES notation for [4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The canonical SMILES for [4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium is CNC(=O)c1ccc(C[NH+](C)Cn2nnn(-c3ccc(C)cc3C)c2=S)cc1.
What is the InChIKey of [4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The InChIKey is UUOXVBRTEBBHAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N6OS/c1-14-5-10-18(15(2)11-14)26-20(28)25(22-23-26)13-24(4)12-16-6-8-17(9-7-16)19(27)21-3/h5-11H,12-13H2,1-4H3,(H,21,27)/p+1.
What are the key properties of [4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium has a molecular weight of 397.53 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium is sourced from PubChem (CID 9323255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).