2-cyclohexylsulfanyl-5-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one

C18H22N2OS2 — CID 135439578

IUPAC2-cyclohexylsulfanyl-5-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCc1c(CSc2ccccc2)nc(SC2CCCCC2)[nH]c1=O
InChIInChI=1S/C18H22N2OS2/c1-13-16(12-22-14-8-4-2-5-9-14)19-18(20-17(13)21)23-15-10-6-3-7-11-15/h2,4-5,8-9,15H,3,6-7,10-12H2,1H3,(H,19,20,21)
InChIKeyQMPHQTSJSQLBAG-UHFFFAOYSA-N
MW346.52 g/mol
LogP4.80
Rot. Bonds5

About 2-cyclohexylsulfanyl-5-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one

2-cyclohexylsulfanyl-5-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one (PubChem CID 135439578) has the molecular formula C18H22N2OS2 and a molecular weight of 346.52 g/mol. Its IUPAC name is 2-cyclohexylsulfanyl-5-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclohexylsulfanyl-5-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
PubChem CID135439578
Molecular FormulaC18H22N2OS2
Molecular Weight346.52 g/mol
Exact Mass346.12
IUPAC Name2-cyclohexylsulfanyl-5-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCc1c(CSc2ccccc2)nc(SC2CCCCC2)[nH]c1=O
InChIInChI=1S/C18H22N2OS2/c1-13-16(12-22-14-8-4-2-5-9-14)19-18(20-17(13)21)23-15-10-6-3-7-11-15/h2,4-5,8-9,15H,3,6-7,10-12H2,1H3,(H,19,20,21)
InChIKeyQMPHQTSJSQLBAG-UHFFFAOYSA-N
XLogP4.80
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopentylsulfanyl-5-methyl-4-(2-phenylethyl)-1H-pyrimidin-6-one
CID 135499672
4-(2-cyclohexylethyl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 166606495
4-(cyclohexylmethyl)-2-cyclohexylsulfanyl-5-ethyl-1H-pyrimidin-6-one
CID 135955980
(3S)-3-[(5-methyl-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]azepan-2-one
CID 136675126
4-ethyl-5-methyl-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 135400715
5-bromo-2-cycloheptylsulfanyl-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 141462090
2-benzylsulfanyl-4,5-dimethyl-1H-pyrimidin-6-one
CID 135403428
4-(cyclohexylmethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135955700
5-methyl-2-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]sulfanyl-4-phenyl-1H-pyrimidin-6-one
CID 136675127
3-ethyl-5-methyl-2-methylsulfanyl-6-(phenylsulfanylmethyl)pyrimidin-4-one
CID 139705364
4-benzyl-2-butan-2-ylsulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135402793
2-cyclohexylsulfanyl-5-methyl-6-[(3-methylphenyl)methyl]-1H-pyrimidine-4-thione
CID 3001451

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfanyl-5-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclohexylsulfanyl-5-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one (CID 135439578) is 2-cyclohexylsulfanyl-5-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclohexylsulfanyl-5-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclohexylsulfanyl-5-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one is Cc1c(CSc2ccccc2)nc(SC2CCCCC2)[nH]c1=O.
What is the InChIKey of 2-cyclohexylsulfanyl-5-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one?
The InChIKey is QMPHQTSJSQLBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS2/c1-13-16(12-22-14-8-4-2-5-9-14)19-18(20-17(13)21)23-15-10-6-3-7-11-15/h2,4-5,8-9,15H,3,6-7,10-12H2,1H3,(H,19,20,21).
What are the key properties of 2-cyclohexylsulfanyl-5-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one?
2-cyclohexylsulfanyl-5-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one has a molecular weight of 346.52 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanyl-5-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135439578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).