4-(1-phenylpropyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one

C16H20N2OS — CID 135402744

IUPAC4-(1-phenylpropyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCCC(c1ccccc1)c1cc(=O)[nH]c(SC(C)C)n1
InChIInChI=1S/C16H20N2OS/c1-4-13(12-8-6-5-7-9-12)14-10-15(19)18-16(17-14)20-11(2)3/h5-11,13H,4H2,1-3H3,(H,17,18,19)
InChIKeyCBCILHONFHFHHP-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.81
Rot. Bonds5

About 4-(1-phenylpropyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one

4-(1-phenylpropyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135402744) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 4-(1-phenylpropyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1-phenylpropyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
PubChem CID135402744
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name4-(1-phenylpropyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCCC(c1ccccc1)c1cc(=O)[nH]c(SC(C)C)n1
InChIInChI=1S/C16H20N2OS/c1-4-13(12-8-6-5-7-9-12)14-10-15(19)18-16(17-14)20-11(2)3/h5-11,13H,4H2,1-3H3,(H,17,18,19)
InChIKeyCBCILHONFHFHHP-UHFFFAOYSA-N
XLogP3.81
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-phenylpropyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(1-phenylpropyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one (CID 135402744) is 4-(1-phenylpropyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1-phenylpropyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1-phenylpropyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one is CCC(c1ccccc1)c1cc(=O)[nH]c(SC(C)C)n1.
What is the InChIKey of 4-(1-phenylpropyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is CBCILHONFHFHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-4-13(12-8-6-5-7-9-12)14-10-15(19)18-16(17-14)20-11(2)3/h5-11,13H,4H2,1-3H3,(H,17,18,19).
What are the key properties of 4-(1-phenylpropyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
4-(1-phenylpropyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 288.42 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-phenylpropyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135402744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).