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

C18H20Cl2N2OS — CID 163617363

IUPAC5-[(2,6-dichlorophenyl)methyl]-6-(4-methylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCC1CCC(c2[nH]c(=S)[nH]c(=O)c2Cc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C18H20Cl2N2OS/c1-10-5-7-11(8-6-10)16-13(17(23)22-18(24)21-16)9-12-14(19)3-2-4-15(12)20/h2-4,10-11H,5-9H2,1H3,(H2,21,22,23,24)
InChIKeyHLCYSBHVYIEGNL-UHFFFAOYSA-N
MW383.34 g/mol
LogP5.62
Rot. Bonds3

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

5-[(2,6-dichlorophenyl)methyl]-6-(4-methylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 163617363) has the molecular formula C18H20Cl2N2OS and a molecular weight of 383.34 g/mol. Its IUPAC name is 5-[(2,6-dichlorophenyl)methyl]-6-(4-methylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(2,6-dichlorophenyl)methyl]-6-(4-methylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID163617363
Molecular FormulaC18H20Cl2N2OS
Molecular Weight383.34 g/mol
Exact Mass382.07
IUPAC Name5-[(2,6-dichlorophenyl)methyl]-6-(4-methylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCC1CCC(c2[nH]c(=S)[nH]c(=O)c2Cc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C18H20Cl2N2OS/c1-10-5-7-11(8-6-10)16-13(17(23)22-18(24)21-16)9-12-14(19)3-2-4-15(12)20/h2-4,10-11H,5-9H2,1H3,(H2,21,22,23,24)
InChIKeyHLCYSBHVYIEGNL-UHFFFAOYSA-N
XLogP5.62
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.34
LogP ≤ 55.62
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-[(2,4-difluorophenyl)methyl]-6-(4-methylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 163462977
6-(4-methylcyclohexyl)-2-sulfanylidene-5-(1,3-thiazol-2-ylmethyl)-1H-pyrimidin-4-one
CID 163910692
6-(4-methylcyclohexyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1H-pyrimidin-4-one
CID 149249522
5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83952905
5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83952902
5-[(2,3-dichlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83954837
5-[(3-chloro-2-pyridinyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione
CID 66550098
6-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106478452
5-[(3-chlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 66490650
5-[(2,3-dimethylphenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione
CID 90211104
1-chloro-3-methyl-2-(4-methylcyclohexyl)benzene
CID 163634029
6-(4-cyclohexa-2,4-dien-1-ylcyclohexyl)-5-[(2-methyl-4-pyridinyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 88970978

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dichlorophenyl)methyl]-6-(4-methylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(2,6-dichlorophenyl)methyl]-6-(4-methylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 163617363) is 5-[(2,6-dichlorophenyl)methyl]-6-(4-methylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(2,6-dichlorophenyl)methyl]-6-(4-methylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(2,6-dichlorophenyl)methyl]-6-(4-methylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one is CC1CCC(c2[nH]c(=S)[nH]c(=O)c2Cc2c(Cl)cccc2Cl)CC1.
What is the InChIKey of 5-[(2,6-dichlorophenyl)methyl]-6-(4-methylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is HLCYSBHVYIEGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2OS/c1-10-5-7-11(8-6-10)16-13(17(23)22-18(24)21-16)9-12-14(19)3-2-4-15(12)20/h2-4,10-11H,5-9H2,1H3,(H2,21,22,23,24).
What are the key properties of 5-[(2,6-dichlorophenyl)methyl]-6-(4-methylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(2,6-dichlorophenyl)methyl]-6-(4-methylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 383.34 g/mol, XLogP of 5.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dichlorophenyl)methyl]-6-(4-methylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 163617363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).