6-(4-methyl-3-pyridinyl)-2-phenyl-1H-pyrimidine-4-thione

C16H13N3S — CID 106518926

IUPAC6-(4-methyl-3-pyridinyl)-2-phenyl-1H-pyrimidine-4-thione
SMILESCc1ccncc1-c1cc(=S)nc(-c2ccccc2)[nH]1
InChIInChI=1S/C16H13N3S/c1-11-7-8-17-10-13(11)14-9-15(20)19-16(18-14)12-5-3-2-4-6-12/h2-10H,1H3,(H,18,19,20)
InChIKeyBWYUYRYPKFISAT-UHFFFAOYSA-N
MW279.37 g/mol
LogP4.18
Rot. Bonds2

About 6-(4-methyl-3-pyridinyl)-2-phenyl-1H-pyrimidine-4-thione

6-(4-methyl-3-pyridinyl)-2-phenyl-1H-pyrimidine-4-thione (PubChem CID 106518926) has the molecular formula C16H13N3S and a molecular weight of 279.37 g/mol. Its IUPAC name is 6-(4-methyl-3-pyridinyl)-2-phenyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(4-methyl-3-pyridinyl)-2-phenyl-1H-pyrimidine-4-thione
PubChem CID106518926
Molecular FormulaC16H13N3S
Molecular Weight279.37 g/mol
Exact Mass279.08
IUPAC Name6-(4-methyl-3-pyridinyl)-2-phenyl-1H-pyrimidine-4-thione
SMILESCc1ccncc1-c1cc(=S)nc(-c2ccccc2)[nH]1
InChIInChI=1S/C16H13N3S/c1-11-7-8-17-10-13(11)14-9-15(20)19-16(18-14)12-5-3-2-4-6-12/h2-10H,1H3,(H,18,19,20)
InChIKeyBWYUYRYPKFISAT-UHFFFAOYSA-N
XLogP4.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-methyl-3-pyridinyl)-2-phenyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(4-methyl-3-pyridinyl)-2-phenyl-1H-pyrimidine-4-thione (CID 106518926) is 6-(4-methyl-3-pyridinyl)-2-phenyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(4-methyl-3-pyridinyl)-2-phenyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(4-methyl-3-pyridinyl)-2-phenyl-1H-pyrimidine-4-thione is Cc1ccncc1-c1cc(=S)nc(-c2ccccc2)[nH]1.
What is the InChIKey of 6-(4-methyl-3-pyridinyl)-2-phenyl-1H-pyrimidine-4-thione?
The InChIKey is BWYUYRYPKFISAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3S/c1-11-7-8-17-10-13(11)14-9-15(20)19-16(18-14)12-5-3-2-4-6-12/h2-10H,1H3,(H,18,19,20).
What are the key properties of 6-(4-methyl-3-pyridinyl)-2-phenyl-1H-pyrimidine-4-thione?
6-(4-methyl-3-pyridinyl)-2-phenyl-1H-pyrimidine-4-thione has a molecular weight of 279.37 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methyl-3-pyridinyl)-2-phenyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106518926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).