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

C8H9N3S — CID 14852631

IUPAC2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESCc1cc(=S)n2[nH]c(C)cc2n1
InChIInChI=1S/C8H9N3S/c1-5-4-8(12)11-7(9-5)3-6(2)10-11/h3-4,10H,1-2H3
InChIKeyLTNFTTUYXAKVFC-UHFFFAOYSA-N
MW179.25 g/mol
LogP2.01
Rot. Bonds

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

2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione (PubChem CID 14852631) has the molecular formula C8H9N3S and a molecular weight of 179.25 g/mol. Its IUPAC name is 2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione.

Molecular Properties

Compound Name2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
PubChem CID14852631
Molecular FormulaC8H9N3S
Molecular Weight179.25 g/mol
Exact Mass179.05
IUPAC Name2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESCc1cc(=S)n2[nH]c(C)cc2n1
InChIInChI=1S/C8H9N3S/c1-5-4-8(12)11-7(9-5)3-6(2)10-11/h3-4,10H,1-2H3
InChIKeyLTNFTTUYXAKVFC-UHFFFAOYSA-N
XLogP2.01
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.25
LogP ≤ 52.01
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 2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The IUPAC name of 2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione (CID 14852631) is 2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione.
What is the SMILES notation for 2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The canonical SMILES for 2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione is Cc1cc(=S)n2[nH]c(C)cc2n1.
What is the InChIKey of 2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The InChIKey is LTNFTTUYXAKVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3S/c1-5-4-8(12)11-7(9-5)3-6(2)10-11/h3-4,10H,1-2H3.
What are the key properties of 2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione has a molecular weight of 179.25 g/mol, XLogP of 2.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione is sourced from PubChem (CID 14852631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).