[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

C16H25N6OS+ — CID 9317608

IUPAC[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCc1ccc(-n2nnn(C[NH+](C)CC(=O)NC(C)C)c2=S)c(C)c1
InChIInChI=1S/C16H24N6OS/c1-11(2)17-15(23)9-20(5)10-21-16(24)22(19-18-21)14-7-6-12(3)8-13(14)4/h6-8,11H,9-10H2,1-5H3,(H,17,23)/p+1
InChIKeyAIQZIKYVIJDUBR-UHFFFAOYSA-O
MW349.48 g/mol
LogP0.41
Rot. Bonds6

About [4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (PubChem CID 9317608) has the molecular formula C16H25N6OS+ and a molecular weight of 349.48 g/mol. Its IUPAC name is [4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.

Molecular Properties

Compound Name[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
PubChem CID9317608
Molecular FormulaC16H25N6OS+
Molecular Weight349.48 g/mol
Exact Mass349.18
IUPAC Name[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCc1ccc(-n2nnn(C[NH+](C)CC(=O)NC(C)C)c2=S)c(C)c1
InChIInChI=1S/C16H24N6OS/c1-11(2)17-15(23)9-20(5)10-21-16(24)22(19-18-21)14-7-6-12(3)8-13(14)4/h6-8,11H,9-10H2,1-5H3,(H,17,23)/p+1
InChIKeyAIQZIKYVIJDUBR-UHFFFAOYSA-O
XLogP0.41
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9323255
methyl-[[4-methyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9317871
N-tert-butyl-2-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]acetamide
CID 9280989
[4-(2,6-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium
CID 9244152
N-cyclopropyl-2-[4-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9282031
[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9049449
methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9317808
2-[4-(2,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]-N-phenylacetamide
CID 118985021
[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8980921
1-(2,4-dimethylphenyl)-4-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]tetrazole-5-thione
CID 9284976
[(5R)-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9419688
[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9174296

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The IUPAC name of [4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (CID 9317608) is [4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.
What is the SMILES notation for [4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The canonical SMILES for [4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is Cc1ccc(-n2nnn(C[NH+](C)CC(=O)NC(C)C)c2=S)c(C)c1.
What is the InChIKey of [4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The InChIKey is AIQZIKYVIJDUBR-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H24N6OS/c1-11(2)17-15(23)9-20(5)10-21-16(24)22(19-18-21)14-7-6-12(3)8-13(14)4/h6-8,11H,9-10H2,1-5H3,(H,17,23)/p+1.
What are the key properties of [4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium has a molecular weight of 349.48 g/mol, XLogP of 0.41, 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-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is sourced from PubChem (CID 9317608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).