2-(4-methylcyclohexyl)-6-phenyl-1H-pyrimidine-4-thione

C17H20N2S — CID 106474873

IUPAC2-(4-methylcyclohexyl)-6-phenyl-1H-pyrimidine-4-thione
SMILESCC1CCC(c2nc(=S)cc(-c3ccccc3)[nH]2)CC1
InChIInChI=1S/C17H20N2S/c1-12-7-9-14(10-8-12)17-18-15(11-16(20)19-17)13-5-3-2-4-6-13/h2-6,11-12,14H,7-10H2,1H3,(H,18,19,20)
InChIKeyKWMAERQTAITHSD-UHFFFAOYSA-N
MW284.43 g/mol
LogP5.10
Rot. Bonds2

About 2-(4-methylcyclohexyl)-6-phenyl-1H-pyrimidine-4-thione

2-(4-methylcyclohexyl)-6-phenyl-1H-pyrimidine-4-thione (PubChem CID 106474873) has the molecular formula C17H20N2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 2-(4-methylcyclohexyl)-6-phenyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4-methylcyclohexyl)-6-phenyl-1H-pyrimidine-4-thione
PubChem CID106474873
Molecular FormulaC17H20N2S
Molecular Weight284.43 g/mol
Exact Mass284.13
IUPAC Name2-(4-methylcyclohexyl)-6-phenyl-1H-pyrimidine-4-thione
SMILESCC1CCC(c2nc(=S)cc(-c3ccccc3)[nH]2)CC1
InChIInChI=1S/C17H20N2S/c1-12-7-9-14(10-8-12)17-18-15(11-16(20)19-17)13-5-3-2-4-6-13/h2-6,11-12,14H,7-10H2,1H3,(H,18,19,20)
InChIKeyKWMAERQTAITHSD-UHFFFAOYSA-N
XLogP5.10
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.43
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopropyl-6-[4-(dimethylamino)phenyl]-1H-pyrimidine-4-thione
CID 106513952
2-cyclopropyl-6-(3-ethoxyphenyl)-1H-pyrimidine-4-thione
CID 106519885
2-cyclopropyl-6-(3-fluoro-5-methylphenyl)-1H-pyrimidine-4-thione
CID 106519261
2-cyclopropyl-6-(2,4,6-trimethylphenyl)-1H-pyrimidine-4-thione
CID 106520335
2-cyclopropyl-6-(5-fluoro-3-pyridinyl)-1H-pyrimidine-4-thione
CID 106515800
2-cyclopropyl-6-(5-methoxy-3-pyridinyl)-1H-pyrimidine-4-thione
CID 106520603
2-cyclopropyl-6-(4-methyl-3-pyridinyl)-1H-pyrimidine-4-thione
CID 106518933
2-cycloheptyl-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
CID 106716429
6-(1-benzothiophen-7-yl)-2-cyclopropyl-1H-pyrimidine-4-thione
CID 106519826
2-(3-methylcyclohexyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
CID 106716367
4-chloro-2-(4-methylcyclohexyl)-6-phenylpyrimidine
CID 63404866
2-cyclobutyl-6-methyl-1H-pyrimidine-4-thione
CID 106475707

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcyclohexyl)-6-phenyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(4-methylcyclohexyl)-6-phenyl-1H-pyrimidine-4-thione (CID 106474873) is 2-(4-methylcyclohexyl)-6-phenyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(4-methylcyclohexyl)-6-phenyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(4-methylcyclohexyl)-6-phenyl-1H-pyrimidine-4-thione is CC1CCC(c2nc(=S)cc(-c3ccccc3)[nH]2)CC1.
What is the InChIKey of 2-(4-methylcyclohexyl)-6-phenyl-1H-pyrimidine-4-thione?
The InChIKey is KWMAERQTAITHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S/c1-12-7-9-14(10-8-12)17-18-15(11-16(20)19-17)13-5-3-2-4-6-13/h2-6,11-12,14H,7-10H2,1H3,(H,18,19,20).
What are the key properties of 2-(4-methylcyclohexyl)-6-phenyl-1H-pyrimidine-4-thione?
2-(4-methylcyclohexyl)-6-phenyl-1H-pyrimidine-4-thione has a molecular weight of 284.43 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohexyl)-6-phenyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106474873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).