1-(4-cyclohexylphenyl)-2-pyrimidin-2-ylsulfanylethanone

C18H20N2OS — CID 2343364

IUPAC1-(4-cyclohexylphenyl)-2-pyrimidin-2-ylsulfanylethanone
SMILESO=C(CSc1ncccn1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C18H20N2OS/c21-17(13-22-18-19-11-4-12-20-18)16-9-7-15(8-10-16)14-5-2-1-3-6-14/h4,7-12,14H,1-3,5-6,13H2
InChIKeyDPMWRFVBTJCHNG-UHFFFAOYSA-N
MW312.44 g/mol
LogP4.50
Rot. Bonds5

About 1-(4-cyclohexylphenyl)-2-pyrimidin-2-ylsulfanylethanone

1-(4-cyclohexylphenyl)-2-pyrimidin-2-ylsulfanylethanone (PubChem CID 2343364) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-(4-cyclohexylphenyl)-2-pyrimidin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(4-cyclohexylphenyl)-2-pyrimidin-2-ylsulfanylethanone
PubChem CID2343364
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name1-(4-cyclohexylphenyl)-2-pyrimidin-2-ylsulfanylethanone
SMILESO=C(CSc1ncccn1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C18H20N2OS/c21-17(13-22-18-19-11-4-12-20-18)16-9-7-15(8-10-16)14-5-2-1-3-6-14/h4,7-12,14H,1-3,5-6,13H2
InChIKeyDPMWRFVBTJCHNG-UHFFFAOYSA-N
XLogP4.50
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(Pyrimidin-2-Ylsulfanyl)acetyl]benzenesulfonamide
CID 56932123
3-[(Pyrimidin-2-Ylsulfanyl)acetyl]benzenesulfonamide
CID 71768357
4-Amino-2-(2-oxo-2-phenyl-ethylsulfanyl)-pyrimidine-5-carbonitrile
CID 648683
N-phenyl-4-[(2-pyrimidinylthio)methyl]benzamide
CID 851612
1-(2-Bromophenyl)-2-(pyrimidin-2-ylthio)ethan-1-one
CID 2392716
(4-Tert-butylphenyl)(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)methanone
CID 16191977
2-[4-(3-Acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-phenylphenyl)ethanone
CID 155537585
[4-(Methylthio)phenyl](1-{[2-(methylthio)pyrimidin-5-yl]methyl}piperidin-3-yl)methanone
CID 16191950
2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-[2,4-di(propan-2-yl)phenyl]ethanone
CID 17529491
4-Fluorophenyl pyrimidin-2-ylthio ketone
CID 2303327
3-(4-Methylpyrimidin-2-yl)sulanyl-1-phenylprop-2-en-1-one
CID 2825785
[2-(Methylthio)phenyl](1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)methanone
CID 16190566

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylphenyl)-2-pyrimidin-2-ylsulfanylethanone?
The IUPAC name of 1-(4-cyclohexylphenyl)-2-pyrimidin-2-ylsulfanylethanone (CID 2343364) is 1-(4-cyclohexylphenyl)-2-pyrimidin-2-ylsulfanylethanone.
What is the SMILES notation for 1-(4-cyclohexylphenyl)-2-pyrimidin-2-ylsulfanylethanone?
The canonical SMILES for 1-(4-cyclohexylphenyl)-2-pyrimidin-2-ylsulfanylethanone is O=C(CSc1ncccn1)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 1-(4-cyclohexylphenyl)-2-pyrimidin-2-ylsulfanylethanone?
The InChIKey is DPMWRFVBTJCHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS/c21-17(13-22-18-19-11-4-12-20-18)16-9-7-15(8-10-16)14-5-2-1-3-6-14/h4,7-12,14H,1-3,5-6,13H2.
What are the key properties of 1-(4-cyclohexylphenyl)-2-pyrimidin-2-ylsulfanylethanone?
1-(4-cyclohexylphenyl)-2-pyrimidin-2-ylsulfanylethanone has a molecular weight of 312.44 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylphenyl)-2-pyrimidin-2-ylsulfanylethanone is sourced from PubChem (CID 2343364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).