6-oxo-4-propyl-1H-pyrimidine-2-thiolate

C7H9N2OS- — CID 135567141

IUPAC6-oxo-4-propyl-1H-pyrimidine-2-thiolate
SMILESCCCc1cc(=O)[nH]c([S-])n1
InChIInChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)/p-1
InChIKeyKNAHARQHSZJURB-UHFFFAOYSA-M
MW169.23 g/mol
LogP0.63
Rot. Bonds2

About 6-oxo-4-propyl-1H-pyrimidine-2-thiolate

6-oxo-4-propyl-1H-pyrimidine-2-thiolate (PubChem CID 135567141) has the molecular formula C7H9N2OS- and a molecular weight of 169.23 g/mol. Its IUPAC name is 6-oxo-4-propyl-1H-pyrimidine-2-thiolate.

Molecular Properties

Compound Name6-oxo-4-propyl-1H-pyrimidine-2-thiolate
PubChem CID135567141
Molecular FormulaC7H9N2OS-
Molecular Weight169.23 g/mol
Exact Mass169.04
IUPAC Name6-oxo-4-propyl-1H-pyrimidine-2-thiolate
SMILESCCCc1cc(=O)[nH]c([S-])n1
InChIInChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)/p-1
InChIKeyKNAHARQHSZJURB-UHFFFAOYSA-M
XLogP0.63
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-4-propyl-1H-pyrimidine-2-thiolate?
The IUPAC name of 6-oxo-4-propyl-1H-pyrimidine-2-thiolate (CID 135567141) is 6-oxo-4-propyl-1H-pyrimidine-2-thiolate.
What is the SMILES notation for 6-oxo-4-propyl-1H-pyrimidine-2-thiolate?
The canonical SMILES for 6-oxo-4-propyl-1H-pyrimidine-2-thiolate is CCCc1cc(=O)[nH]c([S-])n1.
What is the InChIKey of 6-oxo-4-propyl-1H-pyrimidine-2-thiolate?
The InChIKey is KNAHARQHSZJURB-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)/p-1.
What are the key properties of 6-oxo-4-propyl-1H-pyrimidine-2-thiolate?
6-oxo-4-propyl-1H-pyrimidine-2-thiolate has a molecular weight of 169.23 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-4-propyl-1H-pyrimidine-2-thiolate is sourced from PubChem (CID 135567141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).