5-[(3-chloro-4-fluorophenyl)methyl]-6-(4-cyclohexa-2,4-dien-1-ylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one

C23H24ClFN2OS — CID 89450256

IUPAC5-[(3-chloro-4-fluorophenyl)methyl]-6-(4-cyclohexa-2,4-dien-1-ylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(C2CCC(C3C=CC=CC3)CC2)c1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C23H24ClFN2OS/c24-19-13-14(6-11-20(19)25)12-18-21(26-23(29)27-22(18)28)17-9-7-16(8-10-17)15-4-2-1-3-5-15/h1-4,6,11,13,15-17H,5,7-10,12H2,(H2,26,27,28,29)
InChIKeyUXYWKUIQHMBLPE-UHFFFAOYSA-N
MW430.98 g/mol
LogP6.22
Rot. Bonds4

About 5-[(3-chloro-4-fluorophenyl)methyl]-6-(4-cyclohexa-2,4-dien-1-ylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one

5-[(3-chloro-4-fluorophenyl)methyl]-6-(4-cyclohexa-2,4-dien-1-ylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 89450256) has the molecular formula C23H24ClFN2OS and a molecular weight of 430.98 g/mol. Its IUPAC name is 5-[(3-chloro-4-fluorophenyl)methyl]-6-(4-cyclohexa-2,4-dien-1-ylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(3-chloro-4-fluorophenyl)methyl]-6-(4-cyclohexa-2,4-dien-1-ylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID89450256
Molecular FormulaC23H24ClFN2OS
Molecular Weight430.98 g/mol
Exact Mass430.13
IUPAC Name5-[(3-chloro-4-fluorophenyl)methyl]-6-(4-cyclohexa-2,4-dien-1-ylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(C2CCC(C3C=CC=CC3)CC2)c1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C23H24ClFN2OS/c24-19-13-14(6-11-20(19)25)12-18-21(26-23(29)27-22(18)28)17-9-7-16(8-10-17)15-4-2-1-3-5-15/h1-4,6,11,13,15-17H,5,7-10,12H2,(H2,26,27,28,29)
InChIKeyUXYWKUIQHMBLPE-UHFFFAOYSA-N
XLogP6.22
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.98
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-fluorophenyl)methyl]-6-(4-cyclohexa-2,4-dien-1-ylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(3-chloro-4-fluorophenyl)methyl]-6-(4-cyclohexa-2,4-dien-1-ylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 89450256) is 5-[(3-chloro-4-fluorophenyl)methyl]-6-(4-cyclohexa-2,4-dien-1-ylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(3-chloro-4-fluorophenyl)methyl]-6-(4-cyclohexa-2,4-dien-1-ylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(3-chloro-4-fluorophenyl)methyl]-6-(4-cyclohexa-2,4-dien-1-ylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one is O=c1[nH]c(=S)[nH]c(C2CCC(C3C=CC=CC3)CC2)c1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 5-[(3-chloro-4-fluorophenyl)methyl]-6-(4-cyclohexa-2,4-dien-1-ylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is UXYWKUIQHMBLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2OS/c24-19-13-14(6-11-20(19)25)12-18-21(26-23(29)27-22(18)28)17-9-7-16(8-10-17)15-4-2-1-3-5-15/h1-4,6,11,13,15-17H,5,7-10,12H2,(H2,26,27,28,29).
What are the key properties of 5-[(3-chloro-4-fluorophenyl)methyl]-6-(4-cyclohexa-2,4-dien-1-ylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(3-chloro-4-fluorophenyl)methyl]-6-(4-cyclohexa-2,4-dien-1-ylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 430.98 g/mol, XLogP of 6.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-fluorophenyl)methyl]-6-(4-cyclohexa-2,4-dien-1-ylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 89450256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).