2-cyclopentylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one

C16H18N2OS2 — CID 135496373

IUPAC2-cyclopentylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(CSc2ccccc2)nc(SC2CCCC2)[nH]1
InChIInChI=1S/C16H18N2OS2/c19-15-10-12(11-20-13-6-2-1-3-7-13)17-16(18-15)21-14-8-4-5-9-14/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,17,18,19)
InChIKeyPZAWZFWNZCZVDQ-UHFFFAOYSA-N
MW318.47 g/mol
LogP4.10
Rot. Bonds5

About 2-cyclopentylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one

2-cyclopentylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one (PubChem CID 135496373) has the molecular formula C16H18N2OS2 and a molecular weight of 318.47 g/mol. Its IUPAC name is 2-cyclopentylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopentylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
PubChem CID135496373
Molecular FormulaC16H18N2OS2
Molecular Weight318.47 g/mol
Exact Mass318.09
IUPAC Name2-cyclopentylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(CSc2ccccc2)nc(SC2CCCC2)[nH]1
InChIInChI=1S/C16H18N2OS2/c19-15-10-12(11-20-13-6-2-1-3-7-13)17-16(18-15)21-14-8-4-5-9-14/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,17,18,19)
InChIKeyPZAWZFWNZCZVDQ-UHFFFAOYSA-N
XLogP4.10
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
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-cyclopentylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopentylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one (CID 135496373) is 2-cyclopentylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopentylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopentylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one is O=c1cc(CSc2ccccc2)nc(SC2CCCC2)[nH]1.
What is the InChIKey of 2-cyclopentylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one?
The InChIKey is PZAWZFWNZCZVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS2/c19-15-10-12(11-20-13-6-2-1-3-7-13)17-16(18-15)21-14-8-4-5-9-14/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,17,18,19).
What are the key properties of 2-cyclopentylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one?
2-cyclopentylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one has a molecular weight of 318.47 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135496373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).