2-[(3,4-dichlorophenyl)methylsulfanyl]-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one

C18H14Cl2N2OS2 — CID 135399218

IUPAC2-[(3,4-dichlorophenyl)methylsulfanyl]-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(CSc2ccccc2)nc(SCc2ccc(Cl)c(Cl)c2)[nH]1
InChIInChI=1S/C18H14Cl2N2OS2/c19-15-7-6-12(8-16(15)20)10-25-18-21-13(9-17(23)22-18)11-24-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,21,22,23)
InChIKeyATZWTFVIKCKYTC-UHFFFAOYSA-N
MW409.36 g/mol
LogP5.66
Rot. Bonds6

About 2-[(3,4-dichlorophenyl)methylsulfanyl]-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one

2-[(3,4-dichlorophenyl)methylsulfanyl]-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one (PubChem CID 135399218) has the molecular formula C18H14Cl2N2OS2 and a molecular weight of 409.36 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylsulfanyl]-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylsulfanyl]-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
PubChem CID135399218
Molecular FormulaC18H14Cl2N2OS2
Molecular Weight409.36 g/mol
Exact Mass407.99
IUPAC Name2-[(3,4-dichlorophenyl)methylsulfanyl]-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(CSc2ccccc2)nc(SCc2ccc(Cl)c(Cl)c2)[nH]1
InChIInChI=1S/C18H14Cl2N2OS2/c19-15-7-6-12(8-16(15)20)10-25-18-21-13(9-17(23)22-18)11-24-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,21,22,23)
InChIKeyATZWTFVIKCKYTC-UHFFFAOYSA-N
XLogP5.66
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.36
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-methoxyphenyl)methylsulfanyl]-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136687143
ethyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetate
CID 136686998
2-benzylsulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136684265
2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
CID 135450344
benzyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoate
CID 136687112
N-(2,5-difluorophenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687105
4-(phenylsulfanylmethyl)-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 135426523
4-amino-2-benzylsulfanyl-1H-pyrimidin-6-one
CID 135412524
2-[(3,4-dichlorophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949568
4-[2-[(3,4-dichlorophenyl)methylsulfanyl]-6-(phenylsulfanylmethyl)pyrimidin-4-yl]morpholine
CID 1475513
4-ethyl-2-[(3-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135561627
2-[(4-fluorophenyl)methylsulfanyl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136686222

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one (CID 135399218) is 2-[(3,4-dichlorophenyl)methylsulfanyl]-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylsulfanyl]-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylsulfanyl]-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one is O=c1cc(CSc2ccccc2)nc(SCc2ccc(Cl)c(Cl)c2)[nH]1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylsulfanyl]-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one?
The InChIKey is ATZWTFVIKCKYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2OS2/c19-15-7-6-12(8-16(15)20)10-25-18-21-13(9-17(23)22-18)11-24-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,21,22,23).
What are the key properties of 2-[(3,4-dichlorophenyl)methylsulfanyl]-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one?
2-[(3,4-dichlorophenyl)methylsulfanyl]-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one has a molecular weight of 409.36 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylsulfanyl]-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135399218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).