tert-butyl-[[(1S)-1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]amino]-oxidosulfanium

C12H17FN4OS2 — CID 174090478

IUPACtert-butyl-[[(1S)-1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]amino]-oxidosulfanium
SMILESC[C@H](N[S+]([O-])C(C)(C)C)c1csc(-n2cc(F)cn2)n1
InChIInChI=1S/C12H17FN4OS2/c1-8(16-20(18)12(2,3)4)10-7-19-11(15-10)17-6-9(13)5-14-17/h5-8,16H,1-4H3/t8-,20?/m0/s1
InChIKeyXPFXZPLJNIKJAJ-RQJNJCINSA-N
MW316.43 g/mol
LogP2.58
Rot. Bonds4

About tert-butyl-[[(1S)-1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]amino]-oxidosulfanium

tert-butyl-[[(1S)-1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]amino]-oxidosulfanium (PubChem CID 174090478) has the molecular formula C12H17FN4OS2 and a molecular weight of 316.43 g/mol. Its IUPAC name is tert-butyl-[[(1S)-1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(1S)-1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]amino]-oxidosulfanium
PubChem CID174090478
Molecular FormulaC12H17FN4OS2
Molecular Weight316.43 g/mol
Exact Mass316.08
IUPAC Nametert-butyl-[[(1S)-1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]amino]-oxidosulfanium
SMILESC[C@H](N[S+]([O-])C(C)(C)C)c1csc(-n2cc(F)cn2)n1
InChIInChI=1S/C12H17FN4OS2/c1-8(16-20(18)12(2,3)4)10-7-19-11(15-10)17-6-9(13)5-14-17/h5-8,16H,1-4H3/t8-,20?/m0/s1
InChIKeyXPFXZPLJNIKJAJ-RQJNJCINSA-N
XLogP2.58
TPSA65.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Thiazole, 2-(4-aminopyrazol-1-yl)-4-methyl-
CID 206686
N-(2-(2-(1H-pyrazol-1-yl)thiazol-4-yl)ethyl)cyclopropanesulfonamide
CID 71802254
1-(2-(2-(1H-pyrazol-1-yl)thiazol-4-yl)ethyl)-3-(tert-butyl)urea
CID 71802231
(1S)-1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-4-yl]ethanamine
CID 168853536
(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
[2-(4-Fluoropyrazol-1-yl)-1,3-thiazol-4-yl]methanamine
CID 170039658
4-Ethyl-2-(4-fluoropyrazol-1-yl)-1,3-thiazole
CID 170039715
Tert-butyl-[1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-5-yl]ethylideneamino]-oxidosulfanium
CID 174090474
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S)-1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(1S)-1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]amino]-oxidosulfanium (CID 174090478) is tert-butyl-[[(1S)-1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(1S)-1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(1S)-1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]amino]-oxidosulfanium is C[C@H](N[S+]([O-])C(C)(C)C)c1csc(-n2cc(F)cn2)n1.
What is the InChIKey of tert-butyl-[[(1S)-1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]amino]-oxidosulfanium?
The InChIKey is XPFXZPLJNIKJAJ-RQJNJCINSA-N. The full InChI is InChI=1S/C12H17FN4OS2/c1-8(16-20(18)12(2,3)4)10-7-19-11(15-10)17-6-9(13)5-14-17/h5-8,16H,1-4H3/t8-,20?/m0/s1.
What are the key properties of tert-butyl-[[(1S)-1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]amino]-oxidosulfanium?
tert-butyl-[[(1S)-1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]amino]-oxidosulfanium has a molecular weight of 316.43 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S)-1-[2-(4-fluoropyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]amino]-oxidosulfanium is sourced from PubChem (CID 174090478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).