3-propyl-2-sulfanylidene-1H-pyrimidin-4-one

C7H10N2OS — CID 53249583

IUPAC3-propyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCCn1c(=O)cc[nH]c1=S
InChIInChI=1S/C7H10N2OS/c1-2-5-9-6(10)3-4-8-7(9)11/h3-4H,2,5H2,1H3,(H,8,11)
InChIKeyJXDGGKVSZWPQGP-UHFFFAOYSA-N
MW170.24 g/mol
LogP1.32
Rot. Bonds2

About 3-propyl-2-sulfanylidene-1H-pyrimidin-4-one

3-propyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 53249583) has the molecular formula C7H10N2OS and a molecular weight of 170.24 g/mol. Its IUPAC name is 3-propyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name3-propyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID53249583
Molecular FormulaC7H10N2OS
Molecular Weight170.24 g/mol
Exact Mass170.05
IUPAC Name3-propyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCCn1c(=O)cc[nH]c1=S
InChIInChI=1S/C7H10N2OS/c1-2-5-9-6(10)3-4-8-7(9)11/h3-4H,2,5H2,1H3,(H,8,11)
InChIKeyJXDGGKVSZWPQGP-UHFFFAOYSA-N
XLogP1.32
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.24
LogP ≤ 51.32
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 3-propyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 3-propyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 53249583) is 3-propyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 3-propyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 3-propyl-2-sulfanylidene-1H-pyrimidin-4-one is CCCn1c(=O)cc[nH]c1=S.
What is the InChIKey of 3-propyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is JXDGGKVSZWPQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2OS/c1-2-5-9-6(10)3-4-8-7(9)11/h3-4H,2,5H2,1H3,(H,8,11).
What are the key properties of 3-propyl-2-sulfanylidene-1H-pyrimidin-4-one?
3-propyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 170.24 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 53249583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).