2-tert-butyl-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione

C12H17N3S — CID 82270163

IUPAC2-tert-butyl-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESCc1nc2cc(C(C)(C)C)[nH]n2c(=S)c1C
InChIInChI=1S/C12H17N3S/c1-7-8(2)13-10-6-9(12(3,4)5)14-15(10)11(7)16/h6,14H,1-5H3
InChIKeyHPGNLOBOXKDJFU-UHFFFAOYSA-N
MW235.36 g/mol
LogP3.31
Rot. Bonds

About 2-tert-butyl-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione

2-tert-butyl-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione (PubChem CID 82270163) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 2-tert-butyl-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione.

Molecular Properties

Compound Name2-tert-butyl-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
PubChem CID82270163
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name2-tert-butyl-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESCc1nc2cc(C(C)(C)C)[nH]n2c(=S)c1C
InChIInChI=1S/C12H17N3S/c1-7-8(2)13-10-6-9(12(3,4)5)14-15(10)11(7)16/h6,14H,1-5H3
InChIKeyHPGNLOBOXKDJFU-UHFFFAOYSA-N
XLogP3.31
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The IUPAC name of 2-tert-butyl-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione (CID 82270163) is 2-tert-butyl-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione.
What is the SMILES notation for 2-tert-butyl-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The canonical SMILES for 2-tert-butyl-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione is Cc1nc2cc(C(C)(C)C)[nH]n2c(=S)c1C.
What is the InChIKey of 2-tert-butyl-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The InChIKey is HPGNLOBOXKDJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-7-8(2)13-10-6-9(12(3,4)5)14-15(10)11(7)16/h6,14H,1-5H3.
What are the key properties of 2-tert-butyl-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
2-tert-butyl-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione has a molecular weight of 235.36 g/mol, XLogP of 3.31, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione is sourced from PubChem (CID 82270163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).