4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidine

C15H16N4S — CID 57394636

IUPAC4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESCN1CCN(c2ncnc3c2sc2ccccc23)CC1
InChIInChI=1S/C15H16N4S/c1-18-6-8-19(9-7-18)15-14-13(16-10-17-15)11-4-2-3-5-12(11)20-14/h2-5,10H,6-9H2,1H3
InChIKeyWIQWOMWKXUQWOC-UHFFFAOYSA-N
MW284.39 g/mol
LogP2.60
Rot. Bonds1

About 4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidine

4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 57394636) has the molecular formula C15H16N4S and a molecular weight of 284.39 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID57394636
Molecular FormulaC15H16N4S
Molecular Weight284.39 g/mol
Exact Mass284.11
IUPAC Name4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESCN1CCN(c2ncnc3c2sc2ccccc23)CC1
InChIInChI=1S/C15H16N4S/c1-18-6-8-19(9-7-18)15-14-13(16-10-17-15)11-4-2-3-5-12(11)20-14/h2-5,10H,6-9H2,1H3
InChIKeyWIQWOMWKXUQWOC-UHFFFAOYSA-N
XLogP2.60
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 57394636) is 4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidine is CN1CCN(c2ncnc3c2sc2ccccc23)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is WIQWOMWKXUQWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S/c1-18-6-8-19(9-7-18)15-14-13(16-10-17-15)11-4-2-3-5-12(11)20-14/h2-5,10H,6-9H2,1H3.
What are the key properties of 4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?
4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 284.39 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 57394636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).