tert-butyl-[3-[[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]propyl]azanium

C19H31N6OS+ — CID 8804385

IUPACtert-butyl-[3-[[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]propyl]azanium
SMILESCC(C)c1ccc(-n2nnnc2SCC(=O)NCCC[NH2+]C(C)(C)C)cc1
InChIInChI=1S/C19H30N6OS/c1-14(2)15-7-9-16(10-8-15)25-18(22-23-24-25)27-13-17(26)20-11-6-12-21-19(3,4)5/h7-10,14,21H,6,11-13H2,1-5H3,(H,20,26)/p+1
InChIKeySDVGWCMAAQSSOD-UHFFFAOYSA-O
MW391.57 g/mol
LogP1.75
Rot. Bonds9

About tert-butyl-[3-[[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]propyl]azanium

tert-butyl-[3-[[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]propyl]azanium (PubChem CID 8804385) has the molecular formula C19H31N6OS+ and a molecular weight of 391.57 g/mol. Its IUPAC name is tert-butyl-[3-[[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]propyl]azanium.

Molecular Properties

Compound Nametert-butyl-[3-[[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]propyl]azanium
PubChem CID8804385
Molecular FormulaC19H31N6OS+
Molecular Weight391.57 g/mol
Exact Mass391.23
IUPAC Nametert-butyl-[3-[[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]propyl]azanium
SMILESCC(C)c1ccc(-n2nnnc2SCC(=O)NCCC[NH2+]C(C)(C)C)cc1
InChIInChI=1S/C19H30N6OS/c1-14(2)15-7-9-16(10-8-15)25-18(22-23-24-25)27-13-17(26)20-11-6-12-21-19(3,4)5/h7-10,14,21H,6,11-13H2,1-5H3,(H,20,26)/p+1
InChIKeySDVGWCMAAQSSOD-UHFFFAOYSA-O
XLogP1.75
TPSA89.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.57
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(butylcarbamoyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8804399
N-(3-methylbutan-2-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 18776157
N-[(4-chlorophenyl)methyl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7561413
N-(3-methylbutylcarbamoyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8658997
2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 8804398
2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 7561500
N-[(2-fluorophenyl)methyl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8804407
N-(4-fluorophenyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7713576
N-[3-(tert-butylamino)propyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8977346
N-(3-ethoxypropyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 17405895
N-(2-acetylphenyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7561491
N'-[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]furan-2-carbohydrazide
CID 8658930

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]propyl]azanium?
The IUPAC name of tert-butyl-[3-[[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]propyl]azanium (CID 8804385) is tert-butyl-[3-[[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]propyl]azanium.
What is the SMILES notation for tert-butyl-[3-[[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]propyl]azanium?
The canonical SMILES for tert-butyl-[3-[[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]propyl]azanium is CC(C)c1ccc(-n2nnnc2SCC(=O)NCCC[NH2+]C(C)(C)C)cc1.
What is the InChIKey of tert-butyl-[3-[[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]propyl]azanium?
The InChIKey is SDVGWCMAAQSSOD-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H30N6OS/c1-14(2)15-7-9-16(10-8-15)25-18(22-23-24-25)27-13-17(26)20-11-6-12-21-19(3,4)5/h7-10,14,21H,6,11-13H2,1-5H3,(H,20,26)/p+1.
What are the key properties of tert-butyl-[3-[[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]propyl]azanium?
tert-butyl-[3-[[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]propyl]azanium has a molecular weight of 391.57 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]propyl]azanium is sourced from PubChem (CID 8804385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).