5-methyl-6-[3-(2-methylpropyl)phenyl]-1H-pyrimidine-4-thione

C15H18N2S — CID 106522084

IUPAC5-methyl-6-[3-(2-methylpropyl)phenyl]-1H-pyrimidine-4-thione
SMILESCc1c(-c2cccc(CC(C)C)c2)[nH]cnc1=S
InChIInChI=1S/C15H18N2S/c1-10(2)7-12-5-4-6-13(8-12)14-11(3)15(18)17-9-16-14/h4-6,8-10H,7H2,1-3H3,(H,16,17,18)
InChIKeyHUSCNYPMWMROCT-UHFFFAOYSA-N
MW258.39 g/mol
LogP4.31
Rot. Bonds3

About 5-methyl-6-[3-(2-methylpropyl)phenyl]-1H-pyrimidine-4-thione

5-methyl-6-[3-(2-methylpropyl)phenyl]-1H-pyrimidine-4-thione (PubChem CID 106522084) has the molecular formula C15H18N2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 5-methyl-6-[3-(2-methylpropyl)phenyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-methyl-6-[3-(2-methylpropyl)phenyl]-1H-pyrimidine-4-thione
PubChem CID106522084
Molecular FormulaC15H18N2S
Molecular Weight258.39 g/mol
Exact Mass258.12
IUPAC Name5-methyl-6-[3-(2-methylpropyl)phenyl]-1H-pyrimidine-4-thione
SMILESCc1c(-c2cccc(CC(C)C)c2)[nH]cnc1=S
InChIInChI=1S/C15H18N2S/c1-10(2)7-12-5-4-6-13(8-12)14-11(3)15(18)17-9-16-14/h4-6,8-10H,7H2,1-3H3,(H,16,17,18)
InChIKeyHUSCNYPMWMROCT-UHFFFAOYSA-N
XLogP4.31
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 54.31
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

5-methyl-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106517843
5-fluoro-6-[3-(2-methylpropyl)phenyl]-1H-pyrimidin-2-one
CID 106522060
6-(3-chloro-4-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106521056
5-methyl-6-quinolin-7-yl-1H-pyrimidine-4-thione
CID 106519751
4,5-dimethyl-3-[3-(2-methylpropyl)phenyl]-1H-pyridazin-6-one
CID 106522097
6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481376
2-chloro-4-[3-(2-methylpropyl)phenyl]pyrimidine
CID 116546024
4-bromo-5-[3-(2-methylpropyl)phenyl]pyrimidine
CID 105371570
2-ethyl-6-[3-(2-methylpropyl)phenyl]pyridine
CID 71277362
2-methyl-5-[3-(2-methylpropyl)phenyl]aniline
CID 116545232
6-[3-(2-methylpropyl)phenyl]-2-propyl-1H-pyrimidine-4-thione
CID 106522105
6-(3-ethylphenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106519407

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[3-(2-methylpropyl)phenyl]-1H-pyrimidine-4-thione?
The IUPAC name of 5-methyl-6-[3-(2-methylpropyl)phenyl]-1H-pyrimidine-4-thione (CID 106522084) is 5-methyl-6-[3-(2-methylpropyl)phenyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-methyl-6-[3-(2-methylpropyl)phenyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 5-methyl-6-[3-(2-methylpropyl)phenyl]-1H-pyrimidine-4-thione is Cc1c(-c2cccc(CC(C)C)c2)[nH]cnc1=S.
What is the InChIKey of 5-methyl-6-[3-(2-methylpropyl)phenyl]-1H-pyrimidine-4-thione?
The InChIKey is HUSCNYPMWMROCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2S/c1-10(2)7-12-5-4-6-13(8-12)14-11(3)15(18)17-9-16-14/h4-6,8-10H,7H2,1-3H3,(H,16,17,18).
What are the key properties of 5-methyl-6-[3-(2-methylpropyl)phenyl]-1H-pyrimidine-4-thione?
5-methyl-6-[3-(2-methylpropyl)phenyl]-1H-pyrimidine-4-thione has a molecular weight of 258.39 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[3-(2-methylpropyl)phenyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106522084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).