4-methyl-2-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidine

C12H7F3N2S — CID 118245245

IUPAC4-methyl-2-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESCc1nc(C(F)(F)F)nc2c1sc1ccccc12
InChIInChI=1S/C12H7F3N2S/c1-6-10-9(17-11(16-6)12(13,14)15)7-4-2-3-5-8(7)18-10/h2-5H,1H3
InChIKeyXIOAGJFNECZTNB-UHFFFAOYSA-N
MW268.26 g/mol
LogP4.17
Rot. Bonds

About 4-methyl-2-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidine

4-methyl-2-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 118245245) has the molecular formula C12H7F3N2S and a molecular weight of 268.26 g/mol. Its IUPAC name is 4-methyl-2-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-methyl-2-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID118245245
Molecular FormulaC12H7F3N2S
Molecular Weight268.26 g/mol
Exact Mass268.03
IUPAC Name4-methyl-2-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESCc1nc(C(F)(F)F)nc2c1sc1ccccc12
InChIInChI=1S/C12H7F3N2S/c1-6-10-9(17-11(16-6)12(13,14)15)7-4-2-3-5-8(7)18-10/h2-5H,1H3
InChIKeyXIOAGJFNECZTNB-UHFFFAOYSA-N
XLogP4.17
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-methyl-2-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidine 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 4-methyl-2-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-methyl-2-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 118245245) is 4-methyl-2-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-methyl-2-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-methyl-2-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidine is Cc1nc(C(F)(F)F)nc2c1sc1ccccc12.
What is the InChIKey of 4-methyl-2-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is XIOAGJFNECZTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N2S/c1-6-10-9(17-11(16-6)12(13,14)15)7-4-2-3-5-8(7)18-10/h2-5H,1H3.
What are the key properties of 4-methyl-2-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidine?
4-methyl-2-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 268.26 g/mol, XLogP of 4.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 118245245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).