5-propan-2-yl-2-sulfanylidene-1H-pyrimidin-4-one

C7H10N2OS — CID 12512047

IUPAC5-propan-2-yl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCC(C)c1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C7H10N2OS/c1-4(2)5-3-8-7(11)9-6(5)10/h3-4H,1-2H3,(H2,8,9,10,11)
InChIKeyVFYFWCFWCLTDIF-UHFFFAOYSA-N
MW170.24 g/mol
LogP1.56
Rot. Bonds1

About 5-propan-2-yl-2-sulfanylidene-1H-pyrimidin-4-one

5-propan-2-yl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 12512047) has the molecular formula C7H10N2OS and a molecular weight of 170.24 g/mol. Its IUPAC name is 5-propan-2-yl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-propan-2-yl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID12512047
Molecular FormulaC7H10N2OS
Molecular Weight170.24 g/mol
Exact Mass170.05
IUPAC Name5-propan-2-yl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCC(C)c1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C7H10N2OS/c1-4(2)5-3-8-7(11)9-6(5)10/h3-4H,1-2H3,(H2,8,9,10,11)
InChIKeyVFYFWCFWCLTDIF-UHFFFAOYSA-N
XLogP1.56
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.24
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5-propan-2-yl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-propan-2-yl-2-sulfanylidene-1H-pyrimidin-4-one (CID 12512047) is 5-propan-2-yl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-propan-2-yl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-propan-2-yl-2-sulfanylidene-1H-pyrimidin-4-one is CC(C)c1c[nH]c(=S)[nH]c1=O.
What is the InChIKey of 5-propan-2-yl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is VFYFWCFWCLTDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2OS/c1-4(2)5-3-8-7(11)9-6(5)10/h3-4H,1-2H3,(H2,8,9,10,11).
What are the key properties of 5-propan-2-yl-2-sulfanylidene-1H-pyrimidin-4-one?
5-propan-2-yl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 170.24 g/mol, XLogP of 1.56, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 12512047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).