4-methyl-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine

C15H16N2S — CID 146539662

IUPAC4-methyl-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESCc1ncnc2c1sc1c(CC(C)C)cccc12
InChIInChI=1S/C15H16N2S/c1-9(2)7-11-5-4-6-12-13-14(18-15(11)12)10(3)16-8-17-13/h4-6,8-9H,7H2,1-3H3
InChIKeyBFVCMGPPBKDBKS-UHFFFAOYSA-N
MW256.37 g/mol
LogP4.35
Rot. Bonds2

About 4-methyl-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine

4-methyl-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 146539662) has the molecular formula C15H16N2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 4-methyl-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-methyl-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID146539662
Molecular FormulaC15H16N2S
Molecular Weight256.37 g/mol
Exact Mass256.10
IUPAC Name4-methyl-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESCc1ncnc2c1sc1c(CC(C)C)cccc12
InChIInChI=1S/C15H16N2S/c1-9(2)7-11-5-4-6-12-13-14(18-15(11)12)10(3)16-8-17-13/h4-6,8-9H,7H2,1-3H3
InChIKeyBFVCMGPPBKDBKS-UHFFFAOYSA-N
XLogP4.35
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-methyl-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 146539662) is 4-methyl-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-methyl-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-methyl-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine is Cc1ncnc2c1sc1c(CC(C)C)cccc12.
What is the InChIKey of 4-methyl-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is BFVCMGPPBKDBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2S/c1-9(2)7-11-5-4-6-12-13-14(18-15(11)12)10(3)16-8-17-13/h4-6,8-9H,7H2,1-3H3.
What are the key properties of 4-methyl-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine?
4-methyl-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 256.37 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 146539662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).