4-phenylpyrimidine-2-thiolate

C10H7N2S- — CID 143883360

IUPAC4-phenylpyrimidine-2-thiolate
SMILES[S-]c1nccc(-c2ccccc2)n1
InChIInChI=1S/C10H8N2S/c13-10-11-7-6-9(12-10)8-4-2-1-3-5-8/h1-7H,(H,11,12,13)/p-1
InChIKeySXIMWFPBGWZKAV-UHFFFAOYSA-M
MW187.25 g/mol
LogP2.05
Rot. Bonds1

About 4-phenylpyrimidine-2-thiolate

4-phenylpyrimidine-2-thiolate (PubChem CID 143883360) has the molecular formula C10H7N2S- and a molecular weight of 187.25 g/mol. Its IUPAC name is 4-phenylpyrimidine-2-thiolate.

Molecular Properties

Compound Name4-phenylpyrimidine-2-thiolate
PubChem CID143883360
Molecular FormulaC10H7N2S-
Molecular Weight187.25 g/mol
Exact Mass187.03
IUPAC Name4-phenylpyrimidine-2-thiolate
SMILES[S-]c1nccc(-c2ccccc2)n1
InChIInChI=1S/C10H8N2S/c13-10-11-7-6-9(12-10)8-4-2-1-3-5-8/h1-7H,(H,11,12,13)/p-1
InChIKeySXIMWFPBGWZKAV-UHFFFAOYSA-M
XLogP2.05
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze 4-phenylpyrimidine-2-thiolate with MolForge

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

Launch Full Analysis

Related Compounds

4-(4-fluorophenyl)pyrimidine-2-thiolate
CID 1474641
2,4-diphenylpyrimidine;yttrium
CID 59738567
2,4-bis(4-phenylphenyl)pyrimidine
CID 138636531
2,4-diphenylpyrimidine;triphenylene
CID 175536318
4-phenyl-2-(trifluoromethyl)pyrimidine
CID 56956173
2-(2-chloroethyl)-4-phenylpyrimidine
CID 116899322
4-phenyl-2-(2-phenylethyl)pyrimidine
CID 150687160
4-phenylpyrimidine-2-sulfonic acid
CID 140969909
4-phenylpyrimidine-2-carboxamide
CID 68541218
2-(1-chloroethyl)-4-phenylpyrimidine
CID 80655091
2,4-bis(3,5-diphenylphenyl)pyrimidine
CID 172850530
2-phenyl-4-[4-[4-(6-phenylpyrimidin-4-yl)phenyl]phenyl]pyrimidine
CID 155006921

Frequently Asked Questions

What is the IUPAC name of 4-phenylpyrimidine-2-thiolate?
The IUPAC name of 4-phenylpyrimidine-2-thiolate (CID 143883360) is 4-phenylpyrimidine-2-thiolate.
What is the SMILES notation for 4-phenylpyrimidine-2-thiolate?
The canonical SMILES for 4-phenylpyrimidine-2-thiolate is [S-]c1nccc(-c2ccccc2)n1.
What is the InChIKey of 4-phenylpyrimidine-2-thiolate?
The InChIKey is SXIMWFPBGWZKAV-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-phenylpyrimidine-2-thiolate?
4-phenylpyrimidine-2-thiolate has a molecular weight of 187.25 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylpyrimidine-2-thiolate is sourced from PubChem (CID 143883360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).