S-tert-butyl 2-amino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbothioate

C11H18N4OS — CID 88932091

IUPACS-tert-butyl 2-amino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbothioate
SMILESCC(C)(C)SC(=O)N1CCn2nc(N)cc2C1
InChIInChI=1S/C11H18N4OS/c1-11(2,3)17-10(16)14-4-5-15-8(7-14)6-9(12)13-15/h6H,4-5,7H2,1-3H3,(H2,12,13)
InChIKeyIJBVYSKBMPHYPF-UHFFFAOYSA-N
MW254.36 g/mol
LogP1.93
Rot. Bonds

About S-tert-butyl 2-amino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbothioate

S-tert-butyl 2-amino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbothioate (PubChem CID 88932091) has the molecular formula C11H18N4OS and a molecular weight of 254.36 g/mol. Its IUPAC name is S-tert-butyl 2-amino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbothioate.

Molecular Properties

Compound NameS-tert-butyl 2-amino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbothioate
PubChem CID88932091
Molecular FormulaC11H18N4OS
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC NameS-tert-butyl 2-amino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbothioate
SMILESCC(C)(C)SC(=O)N1CCn2nc(N)cc2C1
InChIInChI=1S/C11H18N4OS/c1-11(2,3)17-10(16)14-4-5-15-8(7-14)6-9(12)13-15/h6H,4-5,7H2,1-3H3,(H2,12,13)
InChIKeyIJBVYSKBMPHYPF-UHFFFAOYSA-N
XLogP1.93
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-tert-butyl 2-amino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbothioate?
The IUPAC name of S-tert-butyl 2-amino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbothioate (CID 88932091) is S-tert-butyl 2-amino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbothioate.
What is the SMILES notation for S-tert-butyl 2-amino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbothioate?
The canonical SMILES for S-tert-butyl 2-amino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbothioate is CC(C)(C)SC(=O)N1CCn2nc(N)cc2C1.
What is the InChIKey of S-tert-butyl 2-amino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbothioate?
The InChIKey is IJBVYSKBMPHYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4OS/c1-11(2,3)17-10(16)14-4-5-15-8(7-14)6-9(12)13-15/h6H,4-5,7H2,1-3H3,(H2,12,13).
What are the key properties of S-tert-butyl 2-amino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbothioate?
S-tert-butyl 2-amino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbothioate has a molecular weight of 254.36 g/mol, XLogP of 1.93, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl 2-amino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbothioate is sourced from PubChem (CID 88932091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).