5-[(2,4-difluorophenyl)methyl]-6-(4-methylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one

C18H20F2N2OS — CID 163462977

IUPAC5-[(2,4-difluorophenyl)methyl]-6-(4-methylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCC1CCC(c2[nH]c(=S)[nH]c(=O)c2Cc2ccc(F)cc2F)CC1
InChIInChI=1S/C18H20F2N2OS/c1-10-2-4-11(5-3-10)16-14(17(23)22-18(24)21-16)8-12-6-7-13(19)9-15(12)20/h6-7,9-11H,2-5,8H2,1H3,(H2,21,22,23,24)
InChIKeyBQEOOXLMGOOENK-UHFFFAOYSA-N
MW350.43 g/mol
LogP4.60
Rot. Bonds3

About 5-[(2,4-difluorophenyl)methyl]-6-(4-methylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one

5-[(2,4-difluorophenyl)methyl]-6-(4-methylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 163462977) has the molecular formula C18H20F2N2OS and a molecular weight of 350.43 g/mol. Its IUPAC name is 5-[(2,4-difluorophenyl)methyl]-6-(4-methylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(2,4-difluorophenyl)methyl]-6-(4-methylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID163462977
Molecular FormulaC18H20F2N2OS
Molecular Weight350.43 g/mol
Exact Mass350.13
IUPAC Name5-[(2,4-difluorophenyl)methyl]-6-(4-methylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCC1CCC(c2[nH]c(=S)[nH]c(=O)c2Cc2ccc(F)cc2F)CC1
InChIInChI=1S/C18H20F2N2OS/c1-10-2-4-11(5-3-10)16-14(17(23)22-18(24)21-16)8-12-6-7-13(19)9-15(12)20/h6-7,9-11H,2-5,8H2,1H3,(H2,21,22,23,24)
InChIKeyBQEOOXLMGOOENK-UHFFFAOYSA-N
XLogP4.60
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(2,6-dichlorophenyl)methyl]-6-(4-methylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 163617363
4-cyclopentyl-2-[(2,4-difluorophenyl)methyl]-1H-pyrimidin-6-one
CID 136729559
5-[(2-fluorophenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione
CID 90208822
3-[(2,4-difluorophenyl)methyl]-8-fluoro-5-hydroxy-4-methyl-1H-quinolin-2-one
CID 68784723
1-[(2,4-difluorophenyl)methyl]-4-methylcycloheptan-1-amine
CID 65080003
1-[[(2,4-difluorophenyl)methylamino]methyl]-4-methylcyclohexan-1-ol
CID 65115762
2-(2,4-difluorophenyl)-1-[1-(dimethylamino)-4-methylcyclohexyl]ethanone
CID 79062774
2-(2,4-difluorophenyl)-1-(1-methoxy-4-methylcyclohexyl)ethanone
CID 116749232
1-[(2,4-difluorophenyl)methyl]-3-(methylamino)pyrrolidin-2-one
CID 62228510
N-[2-(2,4-difluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine
CID 63415659
1-cyclopentyl-3-(2,4-difluorophenyl)-N-methylpropan-1-amine
CID 113390146
2-cyclobutyl-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-methyl-1H-pyrazol-5-one
CID 69286304

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-difluorophenyl)methyl]-6-(4-methylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(2,4-difluorophenyl)methyl]-6-(4-methylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 163462977) is 5-[(2,4-difluorophenyl)methyl]-6-(4-methylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(2,4-difluorophenyl)methyl]-6-(4-methylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(2,4-difluorophenyl)methyl]-6-(4-methylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one is CC1CCC(c2[nH]c(=S)[nH]c(=O)c2Cc2ccc(F)cc2F)CC1.
What is the InChIKey of 5-[(2,4-difluorophenyl)methyl]-6-(4-methylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is BQEOOXLMGOOENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2OS/c1-10-2-4-11(5-3-10)16-14(17(23)22-18(24)21-16)8-12-6-7-13(19)9-15(12)20/h6-7,9-11H,2-5,8H2,1H3,(H2,21,22,23,24).
What are the key properties of 5-[(2,4-difluorophenyl)methyl]-6-(4-methylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(2,4-difluorophenyl)methyl]-6-(4-methylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 350.43 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-difluorophenyl)methyl]-6-(4-methylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 163462977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).