6-methyl-2-(3-methylimidazol-4-yl)-5-propan-2-yl-1H-pyrimidine-4-thione

C12H16N4S — CID 106477876

IUPAC6-methyl-2-(3-methylimidazol-4-yl)-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(-c2cncn2C)nc(=S)c1C(C)C
InChIInChI=1S/C12H16N4S/c1-7(2)10-8(3)14-11(15-12(10)17)9-5-13-6-16(9)4/h5-7H,1-4H3,(H,14,15,17)
InChIKeyWELDQGHGDYQLJM-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.97
Rot. Bonds2

About 6-methyl-2-(3-methylimidazol-4-yl)-5-propan-2-yl-1H-pyrimidine-4-thione

6-methyl-2-(3-methylimidazol-4-yl)-5-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106477876) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is 6-methyl-2-(3-methylimidazol-4-yl)-5-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-methyl-2-(3-methylimidazol-4-yl)-5-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106477876
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC Name6-methyl-2-(3-methylimidazol-4-yl)-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(-c2cncn2C)nc(=S)c1C(C)C
InChIInChI=1S/C12H16N4S/c1-7(2)10-8(3)14-11(15-12(10)17)9-5-13-6-16(9)4/h5-7H,1-4H3,(H,14,15,17)
InChIKeyWELDQGHGDYQLJM-UHFFFAOYSA-N
XLogP2.97
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,6-dimethyl-2-(3-methylimidazol-4-yl)-1H-pyrimidine-4-thione
CID 106476625
2-(3-ethyl-4-pyridinyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477890
5,6-dimethyl-2-(3-methylimidazol-4-yl)-1H-benzimidazole
CID 103511219
6-methyl-2-(3-methylimidazol-4-yl)-1H-benzimidazole
CID 103511214
2-(3-methylimidazol-4-yl)-1H-benzimidazole
CID 68602182
2-(3-methylimidazol-4-yl)-4,5,6,7-tetrahydro-1H-benzimidazole
CID 103512416
2-(3-methylimidazol-4-yl)-1H-imidazole-5-carbaldehyde
CID 82901948
5,6-dimethyl-2-(1-methylpyrazol-3-yl)-1H-pyrimidine-4-thione
CID 106476615
6-methyl-2-(3-methylimidazol-4-yl)-4,5,6,7-tetrahydro-1H-benzimidazole
CID 103512420
5-ethyl-6-methyl-2-(1-methylpyrazol-3-yl)-1H-pyrimidine-4-thione
CID 106476853
6-methyl-2-[(2-methylphenyl)methyl]-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477942
2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106478000

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(3-methylimidazol-4-yl)-5-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 6-methyl-2-(3-methylimidazol-4-yl)-5-propan-2-yl-1H-pyrimidine-4-thione (CID 106477876) is 6-methyl-2-(3-methylimidazol-4-yl)-5-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-methyl-2-(3-methylimidazol-4-yl)-5-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-methyl-2-(3-methylimidazol-4-yl)-5-propan-2-yl-1H-pyrimidine-4-thione is Cc1[nH]c(-c2cncn2C)nc(=S)c1C(C)C.
What is the InChIKey of 6-methyl-2-(3-methylimidazol-4-yl)-5-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is WELDQGHGDYQLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-7(2)10-8(3)14-11(15-12(10)17)9-5-13-6-16(9)4/h5-7H,1-4H3,(H,14,15,17).
What are the key properties of 6-methyl-2-(3-methylimidazol-4-yl)-5-propan-2-yl-1H-pyrimidine-4-thione?
6-methyl-2-(3-methylimidazol-4-yl)-5-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 248.35 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(3-methylimidazol-4-yl)-5-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).