3-methyl-4-[2-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium

C23H22F3N2S+ — CID 140920884

IUPAC3-methyl-4-[2-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium
SMILESCc1ccc(CC(C)(C)C(F)(F)F)cc1-c1c2sc3ccccc3c2nc[n+]1C
InChIInChI=1S/C23H22F3N2S/c1-14-9-10-15(12-22(2,3)23(24,25)26)11-17(14)20-21-19(27-13-28(20)4)16-7-5-6-8-18(16)29-21/h5-11,13H,12H2,1-4H3/q+1
InChIKeyLHCLIWBAPPHHPN-UHFFFAOYSA-N
MW415.50 g/mol
LogP6.38
Rot. Bonds3

About 3-methyl-4-[2-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium

3-methyl-4-[2-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium (PubChem CID 140920884) has the molecular formula C23H22F3N2S+ and a molecular weight of 415.50 g/mol. Its IUPAC name is 3-methyl-4-[2-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium.

Molecular Properties

Compound Name3-methyl-4-[2-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium
PubChem CID140920884
Molecular FormulaC23H22F3N2S+
Molecular Weight415.50 g/mol
Exact Mass415.15
IUPAC Name3-methyl-4-[2-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium
SMILESCc1ccc(CC(C)(C)C(F)(F)F)cc1-c1c2sc3ccccc3c2nc[n+]1C
InChIInChI=1S/C23H22F3N2S/c1-14-9-10-15(12-22(2,3)23(24,25)26)11-17(14)20-21-19(27-13-28(20)4)16-7-5-6-8-18(16)29-21/h5-11,13H,12H2,1-4H3/q+1
InChIKeyLHCLIWBAPPHHPN-UHFFFAOYSA-N
XLogP6.38
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.50
LogP ≤ 56.38
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-propan-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium
CID 140920866
3,6-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3,7-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;4-[5-(2,2-dimethylpropyl)-2-methylphenyl]-3-methylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium;3-methyl-4-(2-methylphenyl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium
CID 158255015
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
5-(cyclopentylmethyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;6-(cyclopentylmethyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;8-(cyclopentylmethyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;4-[5-(cyclopentylmethyl)-2-methylphenyl]-3-methylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium
CID 158928398
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-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium
CID 140920848
1-methyl-2-[2-methyl-5-(2,2,3-trimethylbutyl)phenyl]pyridin-1-ium
CID 167365516
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-5-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1,3]tellurazolo[4,5-c]pyridin-5-ium
CID 164733424
4-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium
CID 153464574
1,2-dimethyl-4-[2-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]benzene
CID 165172707
4-(2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium
CID 123283178
3,6-dimethyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-b]thiophene
CID 155308148

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium?
The IUPAC name of 3-methyl-4-[2-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium (CID 140920884) is 3-methyl-4-[2-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium.
What is the SMILES notation for 3-methyl-4-[2-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium?
The canonical SMILES for 3-methyl-4-[2-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium is Cc1ccc(CC(C)(C)C(F)(F)F)cc1-c1c2sc3ccccc3c2nc[n+]1C.
What is the InChIKey of 3-methyl-4-[2-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium?
The InChIKey is LHCLIWBAPPHHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N2S/c1-14-9-10-15(12-22(2,3)23(24,25)26)11-17(14)20-21-19(27-13-28(20)4)16-7-5-6-8-18(16)29-21/h5-11,13H,12H2,1-4H3/q+1.
What are the key properties of 3-methyl-4-[2-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium?
3-methyl-4-[2-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium has a molecular weight of 415.50 g/mol, XLogP of 6.38, 3 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-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium is sourced from PubChem (CID 140920884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).