2-[[4-(2,6-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]-N-propylacetamide

C16H24N6OS — CID 9244153

IUPAC2-[[4-(2,6-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]-N-propylacetamide
SMILESCCCNC(=O)CN(C)Cn1nnn(-c2c(C)cccc2C)c1=S
InChIInChI=1S/C16H24N6OS/c1-5-9-17-14(23)10-20(4)11-21-16(24)22(19-18-21)15-12(2)7-6-8-13(15)3/h6-8H,5,9-11H2,1-4H3,(H,17,23)
InChIKeyASGLUOFFEYYODH-UHFFFAOYSA-N
MW348.48 g/mol
LogP1.83
Rot. Bonds7

About 2-[[4-(2,6-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]-N-propylacetamide

2-[[4-(2,6-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]-N-propylacetamide (PubChem CID 9244153) has the molecular formula C16H24N6OS and a molecular weight of 348.48 g/mol. Its IUPAC name is 2-[[4-(2,6-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]-N-propylacetamide.

Molecular Properties

Compound Name2-[[4-(2,6-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]-N-propylacetamide
PubChem CID9244153
Molecular FormulaC16H24N6OS
Molecular Weight348.48 g/mol
Exact Mass348.17
IUPAC Name2-[[4-(2,6-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]-N-propylacetamide
SMILESCCCNC(=O)CN(C)Cn1nnn(-c2c(C)cccc2C)c1=S
InChIInChI=1S/C16H24N6OS/c1-5-9-17-14(23)10-20(4)11-21-16(24)22(19-18-21)15-12(2)7-6-8-13(15)3/h6-8H,5,9-11H2,1-4H3,(H,17,23)
InChIKeyASGLUOFFEYYODH-UHFFFAOYSA-N
XLogP1.83
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(2,6-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium
CID 9244152
N-tert-butyl-2-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]acetamide
CID 9280989
2-[methyl-[(2-methylphenyl)methyl]amino]-N-propylacetamide
CID 47006716
2-[methyl-[2-(2-methylanilino)-2-oxoethyl]amino]-N-propylacetamide
CID 9302823
2-[methyl-[(4-phenyl-3-piperidin-1-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]-N-propylacetamide
CID 24505272
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-propylacetamide
CID 7660892
2-[[4-(furan-2-ylmethyl)-3-propan-2-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propylacetamide
CID 24587345
2-[[6-(diethylsulfamoyl)-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl-methylamino]-N-propylacetamide
CID 24587344
2-[(6-amino-2-pyridinyl)methyl-methylamino]-N-propylacetamide
CID 79242742
2-[(5-tert-butyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl-methylamino]-N-propylacetamide
CID 18167539
2-[(6-chloropyridazin-3-yl)methyl-methylamino]-N-propylacetamide
CID 104513610
2-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-methylamino]-N-propylacetamide
CID 9302735

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,6-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]-N-propylacetamide?
The IUPAC name of 2-[[4-(2,6-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]-N-propylacetamide (CID 9244153) is 2-[[4-(2,6-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]-N-propylacetamide.
What is the SMILES notation for 2-[[4-(2,6-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]-N-propylacetamide?
The canonical SMILES for 2-[[4-(2,6-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]-N-propylacetamide is CCCNC(=O)CN(C)Cn1nnn(-c2c(C)cccc2C)c1=S.
What is the InChIKey of 2-[[4-(2,6-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]-N-propylacetamide?
The InChIKey is ASGLUOFFEYYODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6OS/c1-5-9-17-14(23)10-20(4)11-21-16(24)22(19-18-21)15-12(2)7-6-8-13(15)3/h6-8H,5,9-11H2,1-4H3,(H,17,23).
What are the key properties of 2-[[4-(2,6-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]-N-propylacetamide?
2-[[4-(2,6-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]-N-propylacetamide has a molecular weight of 348.48 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,6-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]-N-propylacetamide is sourced from PubChem (CID 9244153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).