2-[(3-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one

C16H14N2OS2 — CID 137142873

IUPAC2-[(3-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one
SMILESCc1cccc(CSc2nc(-c3cccs3)cc(=O)[nH]2)c1
InChIInChI=1S/C16H14N2OS2/c1-11-4-2-5-12(8-11)10-21-16-17-13(9-15(19)18-16)14-6-3-7-20-14/h2-9H,10H2,1H3,(H,17,18,19)
InChIKeyTWDRMEGJGANTKP-UHFFFAOYSA-N
MW314.44 g/mol
LogP4.10
Rot. Bonds4

About 2-[(3-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one

2-[(3-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one (PubChem CID 137142873) has the molecular formula C16H14N2OS2 and a molecular weight of 314.44 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one
PubChem CID137142873
Molecular FormulaC16H14N2OS2
Molecular Weight314.44 g/mol
Exact Mass314.05
IUPAC Name2-[(3-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one
SMILESCc1cccc(CSc2nc(-c3cccs3)cc(=O)[nH]2)c1
InChIInChI=1S/C16H14N2OS2/c1-11-4-2-5-12(8-11)10-21-16-17-13(9-15(19)18-16)14-6-3-7-20-14/h2-9H,10H2,1H3,(H,17,18,19)
InChIKeyTWDRMEGJGANTKP-UHFFFAOYSA-N
XLogP4.10
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one (CID 137142873) is 2-[(3-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one is Cc1cccc(CSc2nc(-c3cccs3)cc(=O)[nH]2)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
The InChIKey is TWDRMEGJGANTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS2/c1-11-4-2-5-12(8-11)10-21-16-17-13(9-15(19)18-16)14-6-3-7-20-14/h2-9H,10H2,1H3,(H,17,18,19).
What are the key properties of 2-[(3-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
2-[(3-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one has a molecular weight of 314.44 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 137142873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).