5-propan-2-yl-6-(2,4,5-trimethylphenyl)-1H-pyrimidine-4-thione

C16H20N2S — CID 106518441

IUPAC5-propan-2-yl-6-(2,4,5-trimethylphenyl)-1H-pyrimidine-4-thione
SMILESCc1cc(C)c(-c2[nH]cnc(=S)c2C(C)C)cc1C
InChIInChI=1S/C16H20N2S/c1-9(2)14-15(17-8-18-16(14)19)13-7-11(4)10(3)6-12(13)5/h6-9H,1-5H3,(H,17,18,19)
InChIKeyUPWBWYIILMJEIY-UHFFFAOYSA-N
MW272.42 g/mol
LogP4.85
Rot. Bonds2

About 5-propan-2-yl-6-(2,4,5-trimethylphenyl)-1H-pyrimidine-4-thione

5-propan-2-yl-6-(2,4,5-trimethylphenyl)-1H-pyrimidine-4-thione (PubChem CID 106518441) has the molecular formula C16H20N2S and a molecular weight of 272.42 g/mol. Its IUPAC name is 5-propan-2-yl-6-(2,4,5-trimethylphenyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-propan-2-yl-6-(2,4,5-trimethylphenyl)-1H-pyrimidine-4-thione
PubChem CID106518441
Molecular FormulaC16H20N2S
Molecular Weight272.42 g/mol
Exact Mass272.13
IUPAC Name5-propan-2-yl-6-(2,4,5-trimethylphenyl)-1H-pyrimidine-4-thione
SMILESCc1cc(C)c(-c2[nH]cnc(=S)c2C(C)C)cc1C
InChIInChI=1S/C16H20N2S/c1-9(2)14-15(17-8-18-16(14)19)13-7-11(4)10(3)6-12(13)5/h6-9H,1-5H3,(H,17,18,19)
InChIKeyUPWBWYIILMJEIY-UHFFFAOYSA-N
XLogP4.85
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 54.85
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 5-propan-2-yl-6-(2,4,5-trimethylphenyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-propan-2-yl-6-(2,4,5-trimethylphenyl)-1H-pyrimidine-4-thione (CID 106518441) is 5-propan-2-yl-6-(2,4,5-trimethylphenyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-propan-2-yl-6-(2,4,5-trimethylphenyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-propan-2-yl-6-(2,4,5-trimethylphenyl)-1H-pyrimidine-4-thione is Cc1cc(C)c(-c2[nH]cnc(=S)c2C(C)C)cc1C.
What is the InChIKey of 5-propan-2-yl-6-(2,4,5-trimethylphenyl)-1H-pyrimidine-4-thione?
The InChIKey is UPWBWYIILMJEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S/c1-9(2)14-15(17-8-18-16(14)19)13-7-11(4)10(3)6-12(13)5/h6-9H,1-5H3,(H,17,18,19).
What are the key properties of 5-propan-2-yl-6-(2,4,5-trimethylphenyl)-1H-pyrimidine-4-thione?
5-propan-2-yl-6-(2,4,5-trimethylphenyl)-1H-pyrimidine-4-thione has a molecular weight of 272.42 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-6-(2,4,5-trimethylphenyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106518441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).