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

C17H20N2OS2 — CID 135467725

IUPAC2-cyclohexylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(CSc2ccccc2)nc(SC2CCCCC2)[nH]1
InChIInChI=1S/C17H20N2OS2/c20-16-11-13(12-21-14-7-3-1-4-8-14)18-17(19-16)22-15-9-5-2-6-10-15/h1,3-4,7-8,11,15H,2,5-6,9-10,12H2,(H,18,19,20)
InChIKeyVGWRZMHJVMCLQU-UHFFFAOYSA-N
MW332.49 g/mol
LogP4.49
Rot. Bonds5

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

2-cyclohexylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one (PubChem CID 135467725) has the molecular formula C17H20N2OS2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 2-cyclohexylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclohexylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
PubChem CID135467725
Molecular FormulaC17H20N2OS2
Molecular Weight332.49 g/mol
Exact Mass332.10
IUPAC Name2-cyclohexylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(CSc2ccccc2)nc(SC2CCCCC2)[nH]1
InChIInChI=1S/C17H20N2OS2/c20-16-11-13(12-21-14-7-3-1-4-8-14)18-17(19-16)22-15-9-5-2-6-10-15/h1,3-4,7-8,11,15H,2,5-6,9-10,12H2,(H,18,19,20)
InChIKeyVGWRZMHJVMCLQU-UHFFFAOYSA-N
XLogP4.49
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclohexylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one (CID 135467725) is 2-cyclohexylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclohexylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclohexylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one is O=c1cc(CSc2ccccc2)nc(SC2CCCCC2)[nH]1.
What is the InChIKey of 2-cyclohexylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one?
The InChIKey is VGWRZMHJVMCLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS2/c20-16-11-13(12-21-14-7-3-1-4-8-14)18-17(19-16)22-15-9-5-2-6-10-15/h1,3-4,7-8,11,15H,2,5-6,9-10,12H2,(H,18,19,20).
What are the key properties of 2-cyclohexylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one?
2-cyclohexylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one has a molecular weight of 332.49 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135467725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).