4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C22H27N4S+ — CID 9172521

IUPAC4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1ccccc1C[NH+]1CCN(c2ncnc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C22H26N4S/c1-16-6-2-3-7-17(16)14-25-10-12-26(13-11-25)21-20-18-8-4-5-9-19(18)27-22(20)24-15-23-21/h2-3,6-7,15H,4-5,8-14H2,1H3/p+1
InChIKeyYRJHPSQOAIOQGH-UHFFFAOYSA-O
MW379.55 g/mol
LogP2.78
Rot. Bonds3

About 4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 9172521) has the molecular formula C22H27N4S+ and a molecular weight of 379.55 g/mol. Its IUPAC name is 4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID9172521
Molecular FormulaC22H27N4S+
Molecular Weight379.55 g/mol
Exact Mass379.20
IUPAC Name4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1ccccc1C[NH+]1CCN(c2ncnc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C22H26N4S/c1-16-6-2-3-7-17(16)14-25-10-12-26(13-11-25)21-20-18-8-4-5-9-19(18)27-22(20)24-15-23-21/h2-3,6-7,15H,4-5,8-14H2,1H3/p+1
InChIKeyYRJHPSQOAIOQGH-UHFFFAOYSA-O
XLogP2.78
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-benzylpiperazin-4-ium-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 7194425
12-(4-benzylpiperazin-4-ium-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 5193684
4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 9025187
(7R)-4-(4-benzylpiperazin-4-ium-1-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2250427
4-(4-pyridin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2857441
3-(4-methylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 1277330
4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2254141
4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 51286391
4-[4-(4-methylpyridin-1-ium-2-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 7168074
4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 126819385
4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;oxalic acid
CID 2829832
3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
CID 86806063

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 9172521) is 4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is Cc1ccccc1C[NH+]1CCN(c2ncnc3sc4c(c23)CCCC4)CC1.
What is the InChIKey of 4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is YRJHPSQOAIOQGH-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N4S/c1-16-6-2-3-7-17(16)14-25-10-12-26(13-11-25)21-20-18-8-4-5-9-19(18)27-22(20)24-15-23-21/h2-3,6-7,15H,4-5,8-14H2,1H3/p+1.
What are the key properties of 4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 379.55 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 9172521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).