1-methyl-6-(2-methyldibenzothiophen-3-yl)pyrimidin-1-ium

C18H15N2S+ — CID 123266366

IUPAC1-methyl-6-(2-methyldibenzothiophen-3-yl)pyrimidin-1-ium
SMILESCc1cc2c(cc1-c1ccnc[n+]1C)sc1ccccc12
InChIInChI=1S/C18H15N2S/c1-12-9-15-13-5-3-4-6-17(13)21-18(15)10-14(12)16-7-8-19-11-20(16)2/h3-11H,1-2H3/q+1
InChIKeyCLSAAXVSGPBMOQ-UHFFFAOYSA-N
MW291.40 g/mol
LogP4.25
Rot. Bonds1

About 1-methyl-6-(2-methyldibenzothiophen-3-yl)pyrimidin-1-ium

1-methyl-6-(2-methyldibenzothiophen-3-yl)pyrimidin-1-ium (PubChem CID 123266366) has the molecular formula C18H15N2S+ and a molecular weight of 291.40 g/mol. Its IUPAC name is 1-methyl-6-(2-methyldibenzothiophen-3-yl)pyrimidin-1-ium.

Molecular Properties

Compound Name1-methyl-6-(2-methyldibenzothiophen-3-yl)pyrimidin-1-ium
PubChem CID123266366
Molecular FormulaC18H15N2S+
Molecular Weight291.40 g/mol
Exact Mass291.10
IUPAC Name1-methyl-6-(2-methyldibenzothiophen-3-yl)pyrimidin-1-ium
SMILESCc1cc2c(cc1-c1ccnc[n+]1C)sc1ccccc12
InChIInChI=1S/C18H15N2S/c1-12-9-15-13-5-3-4-6-17(13)21-18(15)10-14(12)16-7-8-19-11-20(16)2/h3-11H,1-2H3/q+1
InChIKeyCLSAAXVSGPBMOQ-UHFFFAOYSA-N
XLogP4.25
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-6-(3-methyldibenzothiophen-2-yl)pyrimidin-1-ium
CID 140721516
1-methyl-6-(7-methyl-[1]benzothiolo[3,2-b][1]benzofuran-6-yl)pyrimidin-1-ium
CID 140827664
1-methyl-8-(2-methyldibenzothiophen-3-yl)dibenzothiophene
CID 175613525
3-methoxy-2-methyldibenzothiophene
CID 18739009
11-fluoren-9-ylidenefluoreno[3,2-b][1]benzothiole
CID 134951184
bis(dibenzothiophene);ethane
CID 143921746
10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine
CID 88858582
dibenzothiophene;methane
CID 162233710
N-dibenzothiophen-3-ylpyridin-4-amine
CID 137471578
2,3-dimethyl-[1]benzothiolo[3,2-b]pyridine
CID 172684607
1-methyl-2-(1-methyldibenzothiophen-2-yl)pyridin-1-ium
CID 149202475
3-iododibenzothiophene
CID 86150547

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(2-methyldibenzothiophen-3-yl)pyrimidin-1-ium?
The IUPAC name of 1-methyl-6-(2-methyldibenzothiophen-3-yl)pyrimidin-1-ium (CID 123266366) is 1-methyl-6-(2-methyldibenzothiophen-3-yl)pyrimidin-1-ium.
What is the SMILES notation for 1-methyl-6-(2-methyldibenzothiophen-3-yl)pyrimidin-1-ium?
The canonical SMILES for 1-methyl-6-(2-methyldibenzothiophen-3-yl)pyrimidin-1-ium is Cc1cc2c(cc1-c1ccnc[n+]1C)sc1ccccc12.
What is the InChIKey of 1-methyl-6-(2-methyldibenzothiophen-3-yl)pyrimidin-1-ium?
The InChIKey is CLSAAXVSGPBMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N2S/c1-12-9-15-13-5-3-4-6-17(13)21-18(15)10-14(12)16-7-8-19-11-20(16)2/h3-11H,1-2H3/q+1.
What are the key properties of 1-methyl-6-(2-methyldibenzothiophen-3-yl)pyrimidin-1-ium?
1-methyl-6-(2-methyldibenzothiophen-3-yl)pyrimidin-1-ium has a molecular weight of 291.40 g/mol, XLogP of 4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(2-methyldibenzothiophen-3-yl)pyrimidin-1-ium is sourced from PubChem (CID 123266366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).