4-(4-methylpiperazine-1,4-diium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C15H22N4S+2 — CID 5177366

IUPAC4-(4-methylpiperazine-1,4-diium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESC[NH+]1CC[NH+](c2ncnc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C15H20N4S/c1-18-6-8-19(9-7-18)14-13-11-4-2-3-5-12(11)20-15(13)17-10-16-14/h10H,2-9H2,1H3/p+2
InChIKeyHKNOTMQCWHAILJ-UHFFFAOYSA-P
MW290.44 g/mol
LogP-0.39
Rot. Bonds1

About 4-(4-methylpiperazine-1,4-diium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

4-(4-methylpiperazine-1,4-diium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 5177366) has the molecular formula C15H22N4S+2 and a molecular weight of 290.44 g/mol. Its IUPAC name is 4-(4-methylpiperazine-1,4-diium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(4-methylpiperazine-1,4-diium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID5177366
Molecular FormulaC15H22N4S+2
Molecular Weight290.44 g/mol
Exact Mass290.16
IUPAC Name4-(4-methylpiperazine-1,4-diium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESC[NH+]1CC[NH+](c2ncnc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C15H20N4S/c1-18-6-8-19(9-7-18)14-13-11-4-2-3-5-12(11)20-15(13)17-10-16-14/h10H,2-9H2,1H3/p+2
InChIKeyHKNOTMQCWHAILJ-UHFFFAOYSA-P
XLogP-0.39
TPSA34.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(4-methylpiperazine-1,4-diium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

4-(4-methylpiperazine-1,4-diium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine dichloride
CID 18529215
N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4112641
N-[(1-methylpiperidin-1-ium-4-ylidene)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 6948266
N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 2378169
N,N-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 806289
4-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 717679
N-methyl-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)acetamide
CID 56644599
4-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 110172539
2-[2-hydroxyethyl(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 699526
3-(4-methylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 1277330
3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
CID 86806063
N-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 95335527

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazine-1,4-diium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-(4-methylpiperazine-1,4-diium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 5177366) is 4-(4-methylpiperazine-1,4-diium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(4-methylpiperazine-1,4-diium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(4-methylpiperazine-1,4-diium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is C[NH+]1CC[NH+](c2ncnc3sc4c(c23)CCCC4)CC1.
What is the InChIKey of 4-(4-methylpiperazine-1,4-diium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is HKNOTMQCWHAILJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C15H20N4S/c1-18-6-8-19(9-7-18)14-13-11-4-2-3-5-12(11)20-15(13)17-10-16-14/h10H,2-9H2,1H3/p+2.
What are the key properties of 4-(4-methylpiperazine-1,4-diium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-(4-methylpiperazine-1,4-diium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 290.44 g/mol, XLogP of -0.39, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazine-1,4-diium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 5177366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).