2-(4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione

C14H16N2S — CID 94076925

IUPAC2-(4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(-c2ccc(C)cc2)[nH]1
InChIInChI=1S/C14H16N2S/c1-3-4-12-9-13(17)16-14(15-12)11-7-5-10(2)6-8-11/h5-9H,3-4H2,1-2H3,(H,15,16,17)
InChIKeyDZHBQZYGHXVCLK-UHFFFAOYSA-N
MW244.36 g/mol
LogP4.07
Rot. Bonds3

About 2-(4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione

2-(4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 94076925) has the molecular formula C14H16N2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 2-(4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID94076925
Molecular FormulaC14H16N2S
Molecular Weight244.36 g/mol
Exact Mass244.10
IUPAC Name2-(4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(-c2ccc(C)cc2)[nH]1
InChIInChI=1S/C14H16N2S/c1-3-4-12-9-13(17)16-14(15-12)11-7-5-10(2)6-8-11/h5-9H,3-4H2,1-2H3,(H,15,16,17)
InChIKeyDZHBQZYGHXVCLK-UHFFFAOYSA-N
XLogP4.07
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 54.07
H-Bond Donors ≤ 51
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 2-(4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione (CID 94076925) is 2-(4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione is CCCc1cc(=S)nc(-c2ccc(C)cc2)[nH]1.
What is the InChIKey of 2-(4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is DZHBQZYGHXVCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S/c1-3-4-12-9-13(17)16-14(15-12)11-7-5-10(2)6-8-11/h5-9H,3-4H2,1-2H3,(H,15,16,17).
What are the key properties of 2-(4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione?
2-(4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 244.36 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 94076925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).