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

C15H22Cl2N4S — CID 18529215

IUPAC4-(4-methylpiperazine-1,4-diium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine dichloride
SMILESC[NH+]1CC[NH+](c2ncnc3sc4c(c23)CCCC4)CC1.[Cl-].[Cl-]
InChIInChI=1S/C15H20N4S.2ClH/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;2*1H
InChIKeyZKAXXSORCUUTGD-UHFFFAOYSA-N
MW361.34 g/mol
LogP-6.38
Rot. Bonds1

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

4-(4-methylpiperazine-1,4-diium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine dichloride (PubChem CID 18529215) has the molecular formula C15H22Cl2N4S and a molecular weight of 361.34 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 dichloride.

Molecular Properties

Compound Name4-(4-methylpiperazine-1,4-diium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine dichloride
PubChem CID18529215
Molecular FormulaC15H22Cl2N4S
Molecular Weight361.34 g/mol
Exact Mass360.09
IUPAC Name4-(4-methylpiperazine-1,4-diium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine dichloride
SMILESC[NH+]1CC[NH+](c2ncnc3sc4c(c23)CCCC4)CC1.[Cl-].[Cl-]
InChIInChI=1S/C15H20N4S.2ClH/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;2*1H
InChIKeyZKAXXSORCUUTGD-UHFFFAOYSA-N
XLogP-6.38
TPSA34.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 5-6.38
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 dichloride 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
CID 5177366
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
ethyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)azanium chloride
CID 44665848
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

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 dichloride?
The IUPAC name of 4-(4-methylpiperazine-1,4-diium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine dichloride (CID 18529215) is 4-(4-methylpiperazine-1,4-diium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine dichloride.
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 dichloride?
The canonical SMILES for 4-(4-methylpiperazine-1,4-diium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine dichloride is C[NH+]1CC[NH+](c2ncnc3sc4c(c23)CCCC4)CC1.[Cl-].[Cl-].
What is the InChIKey of 4-(4-methylpiperazine-1,4-diium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine dichloride?
The InChIKey is ZKAXXSORCUUTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S.2ClH/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;2*1H.
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 dichloride?
4-(4-methylpiperazine-1,4-diium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine dichloride has a molecular weight of 361.34 g/mol, XLogP of -6.38, 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 dichloride is sourced from PubChem (CID 18529215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).