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

C18H27N4S+ — CID 4277746

IUPAC2-methyl-4-(4-propylpiperazin-4-ium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCCC[NH+]1CCN(c2nc(C)nc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C18H26N4S/c1-3-8-21-9-11-22(12-10-21)17-16-14-6-4-5-7-15(14)23-18(16)20-13(2)19-17/h3-12H2,1-2H3/p+1
InChIKeyQBJRUTSPSMPGRI-UHFFFAOYSA-O
MW331.51 g/mol
LogP1.99
Rot. Bonds3

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

2-methyl-4-(4-propylpiperazin-4-ium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 4277746) has the molecular formula C18H27N4S+ and a molecular weight of 331.51 g/mol. Its IUPAC name is 2-methyl-4-(4-propylpiperazin-4-ium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-methyl-4-(4-propylpiperazin-4-ium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID4277746
Molecular FormulaC18H27N4S+
Molecular Weight331.51 g/mol
Exact Mass331.20
IUPAC Name2-methyl-4-(4-propylpiperazin-4-ium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCCC[NH+]1CCN(c2nc(C)nc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C18H26N4S/c1-3-8-21-9-11-22(12-10-21)17-16-14-6-4-5-7-15(14)23-18(16)20-13(2)19-17/h3-12H2,1-2H3/p+1
InChIKeyQBJRUTSPSMPGRI-UHFFFAOYSA-O
XLogP1.99
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 700882
12-(4-propylpiperazin-4-ium-1-yl)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 9195121
4-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)morpholine
CID 755725
4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-propylpiperazine-1-carbothioamide
CID 3193147
1-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 858953
12-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 35477883
2-[1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]propan-2-ol
CID 172900922
10-methyl-N-(1-propylpiperidin-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 8567083
2-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 36657321
12-(4-cyclohexylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 35477905
12-[4-(3,4-dichlorophenyl)piperazin-1-yl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 982701
12-[4-(2-fluorophenyl)piperazin-1-yl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 1068766

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-propylpiperazin-4-ium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-methyl-4-(4-propylpiperazin-4-ium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 4277746) is 2-methyl-4-(4-propylpiperazin-4-ium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-methyl-4-(4-propylpiperazin-4-ium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-methyl-4-(4-propylpiperazin-4-ium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is CCC[NH+]1CCN(c2nc(C)nc3sc4c(c23)CCCC4)CC1.
What is the InChIKey of 2-methyl-4-(4-propylpiperazin-4-ium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is QBJRUTSPSMPGRI-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26N4S/c1-3-8-21-9-11-22(12-10-21)17-16-14-6-4-5-7-15(14)23-18(16)20-13(2)19-17/h3-12H2,1-2H3/p+1.
What are the key properties of 2-methyl-4-(4-propylpiperazin-4-ium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
2-methyl-4-(4-propylpiperazin-4-ium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 331.51 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-propylpiperazin-4-ium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 4277746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).