6-(3,5-dimethylphenyl)-1H-pyrimidine-2-thione

C12H12N2S — CID 106513682

IUPAC6-(3,5-dimethylphenyl)-1H-pyrimidine-2-thione
SMILESCc1cc(C)cc(-c2ccnc(=S)[nH]2)c1
InChIInChI=1S/C12H12N2S/c1-8-5-9(2)7-10(6-8)11-3-4-13-12(15)14-11/h3-7H,1-2H3,(H,13,14,15)
InChIKeyWYMHTHKOPCDONV-UHFFFAOYSA-N
MW216.31 g/mol
LogP3.42
Rot. Bonds1

About 6-(3,5-dimethylphenyl)-1H-pyrimidine-2-thione

6-(3,5-dimethylphenyl)-1H-pyrimidine-2-thione (PubChem CID 106513682) has the molecular formula C12H12N2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 6-(3,5-dimethylphenyl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-(3,5-dimethylphenyl)-1H-pyrimidine-2-thione
PubChem CID106513682
Molecular FormulaC12H12N2S
Molecular Weight216.31 g/mol
Exact Mass216.07
IUPAC Name6-(3,5-dimethylphenyl)-1H-pyrimidine-2-thione
SMILESCc1cc(C)cc(-c2ccnc(=S)[nH]2)c1
InChIInChI=1S/C12H12N2S/c1-8-5-9(2)7-10(6-8)11-3-4-13-12(15)14-11/h3-7H,1-2H3,(H,13,14,15)
InChIKeyWYMHTHKOPCDONV-UHFFFAOYSA-N
XLogP3.42
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 53.42
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-(3,5-dimethylphenyl)-1H-pyrimidine-2-thione?
The IUPAC name of 6-(3,5-dimethylphenyl)-1H-pyrimidine-2-thione (CID 106513682) is 6-(3,5-dimethylphenyl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-(3,5-dimethylphenyl)-1H-pyrimidine-2-thione?
The canonical SMILES for 6-(3,5-dimethylphenyl)-1H-pyrimidine-2-thione is Cc1cc(C)cc(-c2ccnc(=S)[nH]2)c1.
What is the InChIKey of 6-(3,5-dimethylphenyl)-1H-pyrimidine-2-thione?
The InChIKey is WYMHTHKOPCDONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S/c1-8-5-9(2)7-10(6-8)11-3-4-13-12(15)14-11/h3-7H,1-2H3,(H,13,14,15).
What are the key properties of 6-(3,5-dimethylphenyl)-1H-pyrimidine-2-thione?
6-(3,5-dimethylphenyl)-1H-pyrimidine-2-thione has a molecular weight of 216.31 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylphenyl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 106513682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).