tert-butyl-[1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-5-yl]ethylideneamino]-oxidosulfanium

C12H15FN4OS2 — CID 174090474

IUPACtert-butyl-[1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-5-yl]ethylideneamino]-oxidosulfanium
SMILESCC(=N[S+]([O-])C(C)(C)C)c1cnc(-n2cc(F)cn2)s1
InChIInChI=1S/C12H15FN4OS2/c1-8(16-20(18)12(2,3)4)10-6-14-11(19-10)17-7-9(13)5-15-17/h5-7H,1-4H3
InChIKeyIYHKLGOWIUVDIM-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.74
Rot. Bonds3

About tert-butyl-[1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-5-yl]ethylideneamino]-oxidosulfanium

tert-butyl-[1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-5-yl]ethylideneamino]-oxidosulfanium (PubChem CID 174090474) has the molecular formula C12H15FN4OS2 and a molecular weight of 314.41 g/mol. Its IUPAC name is tert-butyl-[1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-5-yl]ethylideneamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-5-yl]ethylideneamino]-oxidosulfanium
PubChem CID174090474
Molecular FormulaC12H15FN4OS2
Molecular Weight314.41 g/mol
Exact Mass314.07
IUPAC Nametert-butyl-[1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-5-yl]ethylideneamino]-oxidosulfanium
SMILESCC(=N[S+]([O-])C(C)(C)C)c1cnc(-n2cc(F)cn2)s1
InChIInChI=1S/C12H15FN4OS2/c1-8(16-20(18)12(2,3)4)10-6-14-11(19-10)17-7-9(13)5-15-17/h5-7H,1-4H3
InChIKeyIYHKLGOWIUVDIM-UHFFFAOYSA-N
XLogP2.74
TPSA66.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(NE,R)-N-[1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-5-yl]ethylidene]-2-methylpropane-2-sulfinamide
CID 168853566
(NE,R)-N-[1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-4-yl]ethylidene]-2-methylpropane-2-sulfinamide
CID 168853568
(R)-N-[(1S)-1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 168853606
(1S)-1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-5-yl]ethanamine
CID 168853617
4-Ethyl-2-(4-fluoropyrazol-1-yl)-1,3-thiazole
CID 170039715
tert-butyl-[[(1S)-1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]amino]-oxidosulfanium
CID 174090478
Tert-butyl-[1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-4-yl]ethylideneamino]-oxidosulfanium
CID 174090480
(R)-N-[1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-5-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 178465892
[2-(4-Propan-2-ylpyrazol-1-yl)-1,3-thiazol-5-yl]methanamine
CID 135323717
5-Ethyl-2-pyrazol-1-yl-1,3-thiazole
CID 157887091
2-(4-Bromopyrazol-1-yl)-5-ethyl-1,3-thiazole
CID 158183929
5-Ethyl-2-(4-propan-2-ylpyrazol-1-yl)-1,3-thiazole
CID 160063875

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-5-yl]ethylideneamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-5-yl]ethylideneamino]-oxidosulfanium (CID 174090474) is tert-butyl-[1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-5-yl]ethylideneamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-5-yl]ethylideneamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-5-yl]ethylideneamino]-oxidosulfanium is CC(=N[S+]([O-])C(C)(C)C)c1cnc(-n2cc(F)cn2)s1.
What is the InChIKey of tert-butyl-[1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-5-yl]ethylideneamino]-oxidosulfanium?
The InChIKey is IYHKLGOWIUVDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4OS2/c1-8(16-20(18)12(2,3)4)10-6-14-11(19-10)17-7-9(13)5-15-17/h5-7H,1-4H3.
What are the key properties of tert-butyl-[1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-5-yl]ethylideneamino]-oxidosulfanium?
tert-butyl-[1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-5-yl]ethylideneamino]-oxidosulfanium has a molecular weight of 314.41 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-5-yl]ethylideneamino]-oxidosulfanium is sourced from PubChem (CID 174090474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).