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

C10H8N2S — CID 2305657

IUPAC6-phenyl-1H-pyrimidine-2-thione
SMILESS=c1nccc(-c2ccccc2)[nH]1
InChIInChI=1S/C10H8N2S/c13-10-11-7-6-9(12-10)8-4-2-1-3-5-8/h1-7H,(H,11,12,13)
InChIKeySXIMWFPBGWZKAV-UHFFFAOYSA-N
MW188.25 g/mol
LogP2.81
Rot. Bonds1

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

6-phenyl-1H-pyrimidine-2-thione (PubChem CID 2305657) has the molecular formula C10H8N2S and a molecular weight of 188.25 g/mol. Its IUPAC name is 6-phenyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-phenyl-1H-pyrimidine-2-thione
PubChem CID2305657
Molecular FormulaC10H8N2S
Molecular Weight188.25 g/mol
Exact Mass188.04
IUPAC Name6-phenyl-1H-pyrimidine-2-thione
SMILESS=c1nccc(-c2ccccc2)[nH]1
InChIInChI=1S/C10H8N2S/c13-10-11-7-6-9(12-10)8-4-2-1-3-5-8/h1-7H,(H,11,12,13)
InChIKeySXIMWFPBGWZKAV-UHFFFAOYSA-N
XLogP2.81
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-phenyl-1H-pyrimidine-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-1H-pyrimidine-2-thione?
The IUPAC name of 6-phenyl-1H-pyrimidine-2-thione (CID 2305657) is 6-phenyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-phenyl-1H-pyrimidine-2-thione?
The canonical SMILES for 6-phenyl-1H-pyrimidine-2-thione is S=c1nccc(-c2ccccc2)[nH]1.
What is the InChIKey of 6-phenyl-1H-pyrimidine-2-thione?
The InChIKey is SXIMWFPBGWZKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2S/c13-10-11-7-6-9(12-10)8-4-2-1-3-5-8/h1-7H,(H,11,12,13).
What are the key properties of 6-phenyl-1H-pyrimidine-2-thione?
6-phenyl-1H-pyrimidine-2-thione has a molecular weight of 188.25 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 2305657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).