tert-butyl-[1-[4-(1H-imidazol-5-yl)thiophen-2-yl]ethylamino]-oxidosulfanium

C13H19N3OS2 — CID 174107371

IUPACtert-butyl-[1-[4-(1H-imidazol-5-yl)thiophen-2-yl]ethylamino]-oxidosulfanium
SMILESCC(N[S+]([O-])C(C)(C)C)c1cc(-c2cnc[nH]2)cs1
InChIInChI=1S/C13H19N3OS2/c1-9(16-19(17)13(2,3)4)12-5-10(7-18-12)11-6-14-8-15-11/h5-9,16H,1-4H3,(H,14,15)
InChIKeyBDVSGONQDNRUSJ-UHFFFAOYSA-N
MW297.45 g/mol
LogP3.25
Rot. Bonds4

About tert-butyl-[1-[4-(1H-imidazol-5-yl)thiophen-2-yl]ethylamino]-oxidosulfanium

tert-butyl-[1-[4-(1H-imidazol-5-yl)thiophen-2-yl]ethylamino]-oxidosulfanium (PubChem CID 174107371) has the molecular formula C13H19N3OS2 and a molecular weight of 297.45 g/mol. Its IUPAC name is tert-butyl-[1-[4-(1H-imidazol-5-yl)thiophen-2-yl]ethylamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[1-[4-(1H-imidazol-5-yl)thiophen-2-yl]ethylamino]-oxidosulfanium
PubChem CID174107371
Molecular FormulaC13H19N3OS2
Molecular Weight297.45 g/mol
Exact Mass297.10
IUPAC Nametert-butyl-[1-[4-(1H-imidazol-5-yl)thiophen-2-yl]ethylamino]-oxidosulfanium
SMILESCC(N[S+]([O-])C(C)(C)C)c1cc(-c2cnc[nH]2)cs1
InChIInChI=1S/C13H19N3OS2/c1-9(16-19(17)13(2,3)4)12-5-10(7-18-12)11-6-14-8-15-11/h5-9,16H,1-4H3,(H,14,15)
InChIKeyBDVSGONQDNRUSJ-UHFFFAOYSA-N
XLogP3.25
TPSA63.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[4-(1H-imidazol-5-yl)thiophen-2-yl]ethylamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[1-[4-(1H-imidazol-5-yl)thiophen-2-yl]ethylamino]-oxidosulfanium (CID 174107371) is tert-butyl-[1-[4-(1H-imidazol-5-yl)thiophen-2-yl]ethylamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[1-[4-(1H-imidazol-5-yl)thiophen-2-yl]ethylamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[1-[4-(1H-imidazol-5-yl)thiophen-2-yl]ethylamino]-oxidosulfanium is CC(N[S+]([O-])C(C)(C)C)c1cc(-c2cnc[nH]2)cs1.
What is the InChIKey of tert-butyl-[1-[4-(1H-imidazol-5-yl)thiophen-2-yl]ethylamino]-oxidosulfanium?
The InChIKey is BDVSGONQDNRUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS2/c1-9(16-19(17)13(2,3)4)12-5-10(7-18-12)11-6-14-8-15-11/h5-9,16H,1-4H3,(H,14,15).
What are the key properties of tert-butyl-[1-[4-(1H-imidazol-5-yl)thiophen-2-yl]ethylamino]-oxidosulfanium?
tert-butyl-[1-[4-(1H-imidazol-5-yl)thiophen-2-yl]ethylamino]-oxidosulfanium has a molecular weight of 297.45 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[4-(1H-imidazol-5-yl)thiophen-2-yl]ethylamino]-oxidosulfanium is sourced from PubChem (CID 174107371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).