6-(3,4-dimethylphenyl)-5-propyl-1H-pyrimidine-4-thione

C15H18N2S — CID 106516511

IUPAC6-(3,4-dimethylphenyl)-5-propyl-1H-pyrimidine-4-thione
SMILESCCCc1c(-c2ccc(C)c(C)c2)[nH]cnc1=S
InChIInChI=1S/C15H18N2S/c1-4-5-13-14(16-9-17-15(13)18)12-7-6-10(2)11(3)8-12/h6-9H,4-5H2,1-3H3,(H,16,17,18)
InChIKeyCQBUYELQMYLRCU-UHFFFAOYSA-N
MW258.39 g/mol
LogP4.38
Rot. Bonds3

About 6-(3,4-dimethylphenyl)-5-propyl-1H-pyrimidine-4-thione

6-(3,4-dimethylphenyl)-5-propyl-1H-pyrimidine-4-thione (PubChem CID 106516511) has the molecular formula C15H18N2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 6-(3,4-dimethylphenyl)-5-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(3,4-dimethylphenyl)-5-propyl-1H-pyrimidine-4-thione
PubChem CID106516511
Molecular FormulaC15H18N2S
Molecular Weight258.39 g/mol
Exact Mass258.12
IUPAC Name6-(3,4-dimethylphenyl)-5-propyl-1H-pyrimidine-4-thione
SMILESCCCc1c(-c2ccc(C)c(C)c2)[nH]cnc1=S
InChIInChI=1S/C15H18N2S/c1-4-5-13-14(16-9-17-15(13)18)12-7-6-10(2)11(3)8-12/h6-9H,4-5H2,1-3H3,(H,16,17,18)
InChIKeyCQBUYELQMYLRCU-UHFFFAOYSA-N
XLogP4.38
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 ≤ 54.38
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-ethyl-6-(4-methylphenyl)-1H-pyrimidine-4-thione
CID 106513870
6-methyl-5-propyl-1H-pyrimidine-4-thione
CID 106515436
6-(2,4-difluorophenyl)-5-propyl-1H-pyrimidine-4-thione
CID 106517018
6-(2-chloro-4-fluorophenyl)-5-propyl-1H-pyrimidine-4-thione
CID 106520993
6-(furan-2-yl)-5-propyl-1H-pyrimidine-4-thione
CID 106518158
methyl 3-fluoro-5-(5-propyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzoate
CID 106522919
5-ethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106514616
6-(3,5-dimethoxyphenyl)-5-ethyl-1H-pyrimidine-4-thione
CID 106519161
2-(3,4-dimethylphenyl)-5-propylpyridine
CID 140847513
6-(3-chloro-4-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106521056
5-methyl-6-[3-(2-methylpropyl)phenyl]-1H-pyrimidine-4-thione
CID 106522084
6-(2,5-dimethoxyphenyl)-5-ethyl-1H-pyrimidine-4-thione
CID 106516821

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethylphenyl)-5-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(3,4-dimethylphenyl)-5-propyl-1H-pyrimidine-4-thione (CID 106516511) is 6-(3,4-dimethylphenyl)-5-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(3,4-dimethylphenyl)-5-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(3,4-dimethylphenyl)-5-propyl-1H-pyrimidine-4-thione is CCCc1c(-c2ccc(C)c(C)c2)[nH]cnc1=S.
What is the InChIKey of 6-(3,4-dimethylphenyl)-5-propyl-1H-pyrimidine-4-thione?
The InChIKey is CQBUYELQMYLRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2S/c1-4-5-13-14(16-9-17-15(13)18)12-7-6-10(2)11(3)8-12/h6-9H,4-5H2,1-3H3,(H,16,17,18).
What are the key properties of 6-(3,4-dimethylphenyl)-5-propyl-1H-pyrimidine-4-thione?
6-(3,4-dimethylphenyl)-5-propyl-1H-pyrimidine-4-thione has a molecular weight of 258.39 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethylphenyl)-5-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106516511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).