6-(2-chlorophenyl)-2-methyl-1H-pyrimidine-4-thione

C11H9ClN2S — CID 106515465

IUPAC6-(2-chlorophenyl)-2-methyl-1H-pyrimidine-4-thione
SMILESCc1nc(=S)cc(-c2ccccc2Cl)[nH]1
InChIInChI=1S/C11H9ClN2S/c1-7-13-10(6-11(15)14-7)8-4-2-3-5-9(8)12/h2-6H,1H3,(H,13,14,15)
InChIKeyILFUTDQONZNNEM-UHFFFAOYSA-N
MW236.73 g/mol
LogP3.77
Rot. Bonds1

About 6-(2-chlorophenyl)-2-methyl-1H-pyrimidine-4-thione

6-(2-chlorophenyl)-2-methyl-1H-pyrimidine-4-thione (PubChem CID 106515465) has the molecular formula C11H9ClN2S and a molecular weight of 236.73 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-2-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(2-chlorophenyl)-2-methyl-1H-pyrimidine-4-thione
PubChem CID106515465
Molecular FormulaC11H9ClN2S
Molecular Weight236.73 g/mol
Exact Mass236.02
IUPAC Name6-(2-chlorophenyl)-2-methyl-1H-pyrimidine-4-thione
SMILESCc1nc(=S)cc(-c2ccccc2Cl)[nH]1
InChIInChI=1S/C11H9ClN2S/c1-7-13-10(6-11(15)14-7)8-4-2-3-5-9(8)12/h2-6H,1H3,(H,13,14,15)
InChIKeyILFUTDQONZNNEM-UHFFFAOYSA-N
XLogP3.77
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.73
LogP ≤ 53.77
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 6-(2-chlorophenyl)-2-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(2-chlorophenyl)-2-methyl-1H-pyrimidine-4-thione (CID 106515465) is 6-(2-chlorophenyl)-2-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(2-chlorophenyl)-2-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(2-chlorophenyl)-2-methyl-1H-pyrimidine-4-thione is Cc1nc(=S)cc(-c2ccccc2Cl)[nH]1.
What is the InChIKey of 6-(2-chlorophenyl)-2-methyl-1H-pyrimidine-4-thione?
The InChIKey is ILFUTDQONZNNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2S/c1-7-13-10(6-11(15)14-7)8-4-2-3-5-9(8)12/h2-6H,1H3,(H,13,14,15).
What are the key properties of 6-(2-chlorophenyl)-2-methyl-1H-pyrimidine-4-thione?
6-(2-chlorophenyl)-2-methyl-1H-pyrimidine-4-thione has a molecular weight of 236.73 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-2-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106515465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).