6-methyl-4-phenyl-1H-pyrimidine-2-thione

C11H10N2S — CID 735996

IUPAC6-methyl-4-phenyl-1H-pyrimidine-2-thione
SMILESCc1cc(-c2ccccc2)nc(=S)[nH]1
InChIInChI=1S/C11H10N2S/c1-8-7-10(13-11(14)12-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13,14)
InChIKeyLWQVDRQQNNUJRO-UHFFFAOYSA-N
MW202.28 g/mol
LogP3.11
Rot. Bonds1

About 6-methyl-4-phenyl-1H-pyrimidine-2-thione

6-methyl-4-phenyl-1H-pyrimidine-2-thione (PubChem CID 735996) has the molecular formula C11H10N2S and a molecular weight of 202.28 g/mol. Its IUPAC name is 6-methyl-4-phenyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-methyl-4-phenyl-1H-pyrimidine-2-thione
PubChem CID735996
Molecular FormulaC11H10N2S
Molecular Weight202.28 g/mol
Exact Mass202.06
IUPAC Name6-methyl-4-phenyl-1H-pyrimidine-2-thione
SMILESCc1cc(-c2ccccc2)nc(=S)[nH]1
InChIInChI=1S/C11H10N2S/c1-8-7-10(13-11(14)12-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13,14)
InChIKeyLWQVDRQQNNUJRO-UHFFFAOYSA-N
XLogP3.11
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 53.11
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-methyl-4-phenyl-1H-pyrimidine-2-thione?
The IUPAC name of 6-methyl-4-phenyl-1H-pyrimidine-2-thione (CID 735996) is 6-methyl-4-phenyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-methyl-4-phenyl-1H-pyrimidine-2-thione?
The canonical SMILES for 6-methyl-4-phenyl-1H-pyrimidine-2-thione is Cc1cc(-c2ccccc2)nc(=S)[nH]1.
What is the InChIKey of 6-methyl-4-phenyl-1H-pyrimidine-2-thione?
The InChIKey is LWQVDRQQNNUJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2S/c1-8-7-10(13-11(14)12-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13,14).
What are the key properties of 6-methyl-4-phenyl-1H-pyrimidine-2-thione?
6-methyl-4-phenyl-1H-pyrimidine-2-thione has a molecular weight of 202.28 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-phenyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 735996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).