3-methyl-4-(2-methyl-5-propan-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium

C21H21N2S+ — CID 140920866

IUPAC3-methyl-4-(2-methyl-5-propan-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium
SMILESCc1ccc(C(C)C)cc1-c1c2sc3ccccc3c2nc[n+]1C
InChIInChI=1S/C21H21N2S/c1-13(2)15-10-9-14(3)17(11-15)20-21-19(22-12-23(20)4)16-7-5-6-8-18(16)24-21/h5-13H,1-4H3/q+1
InChIKeyPCOUJZVOSFFANC-UHFFFAOYSA-N
MW333.48 g/mol
LogP5.37
Rot. Bonds2

About 3-methyl-4-(2-methyl-5-propan-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium

3-methyl-4-(2-methyl-5-propan-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium (PubChem CID 140920866) has the molecular formula C21H21N2S+ and a molecular weight of 333.48 g/mol. Its IUPAC name is 3-methyl-4-(2-methyl-5-propan-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium.

Molecular Properties

Compound Name3-methyl-4-(2-methyl-5-propan-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium
PubChem CID140920866
Molecular FormulaC21H21N2S+
Molecular Weight333.48 g/mol
Exact Mass333.14
IUPAC Name3-methyl-4-(2-methyl-5-propan-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium
SMILESCc1ccc(C(C)C)cc1-c1c2sc3ccccc3c2nc[n+]1C
InChIInChI=1S/C21H21N2S/c1-13(2)15-10-9-14(3)17(11-15)20-21-19(22-12-23(20)4)16-7-5-6-8-18(16)24-21/h5-13H,1-4H3/q+1
InChIKeyPCOUJZVOSFFANC-UHFFFAOYSA-N
XLogP5.37
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 55.37
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

3-methyl-4-[2-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium
CID 140920884
2-fluoro-7-methyl-8-(3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine
CID 153464743
6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-[2-methyl-5-(2-methylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-9-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium
CID 161223105
4-(2,5-dimethylphenyl)-3,6-dimethylquinazolin-3-ium;4-(2,5-dimethylphenyl)-3,7-dimethylquinazolin-3-ium;4-(2,5-dimethylphenyl)-3-methyl-6-propan-2-ylquinazolin-3-ium;4-(2,5-dimethylphenyl)-3-methyl-7-propan-2-ylquinazolin-3-ium;4-(2,5-dimethylphenyl)-3-methyl-8-propan-2-ylquinazolin-3-ium
CID 159508083
6-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium
CID 140920848
4-(2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium
CID 123283178
4-(4-fluoro-2-methylphenyl)-3-methyl-6-propan-2-ylquinazolin-3-ium
CID 123301612
cerium;2-propan-2-ylthioxanthen-9-one
CID 174919316
7-methyl-8-(2-methylphenyl)-3-propan-2-yl-1,7-naphthyridin-7-ium
CID 123861351
3-deuterio-2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium
CID 155638828
3-methyl-4-(2-methylphenyl)pyrido[3,2-d]pyrimidin-3-ium
CID 123952026
2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium
CID 155638527

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methyl-5-propan-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium?
The IUPAC name of 3-methyl-4-(2-methyl-5-propan-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium (CID 140920866) is 3-methyl-4-(2-methyl-5-propan-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium.
What is the SMILES notation for 3-methyl-4-(2-methyl-5-propan-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium?
The canonical SMILES for 3-methyl-4-(2-methyl-5-propan-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium is Cc1ccc(C(C)C)cc1-c1c2sc3ccccc3c2nc[n+]1C.
What is the InChIKey of 3-methyl-4-(2-methyl-5-propan-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium?
The InChIKey is PCOUJZVOSFFANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N2S/c1-13(2)15-10-9-14(3)17(11-15)20-21-19(22-12-23(20)4)16-7-5-6-8-18(16)24-21/h5-13H,1-4H3/q+1.
What are the key properties of 3-methyl-4-(2-methyl-5-propan-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium?
3-methyl-4-(2-methyl-5-propan-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium has a molecular weight of 333.48 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methyl-5-propan-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium is sourced from PubChem (CID 140920866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).