7-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-isocyano-6-methyl-[1,3]thiazolo[4,5-d]pyrimidin-6-ium

C22H21N4S+ — CID 164783213

IUPAC7-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-isocyano-6-methyl-[1,3]thiazolo[4,5-d]pyrimidin-6-ium
SMILES[C-]#[N+]c1nc2nc[n+](C)c(-c3cc(C(C)(C)C)c4ccccc4c3C)c2s1
InChIInChI=1S/C22H21N4S/c1-13-14-9-7-8-10-15(14)17(22(2,3)4)11-16(13)18-19-20(24-12-26(18)6)25-21(23-5)27-19/h7-12H,1-4,6H3/q+1
InChIKeyDNVCJVPJBWYITO-UHFFFAOYSA-N
MW373.51 g/mol
LogP5.49
Rot. Bonds1

About 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-isocyano-6-methyl-[1,3]thiazolo[4,5-d]pyrimidin-6-ium

7-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-isocyano-6-methyl-[1,3]thiazolo[4,5-d]pyrimidin-6-ium (PubChem CID 164783213) has the molecular formula C22H21N4S+ and a molecular weight of 373.51 g/mol. Its IUPAC name is 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-isocyano-6-methyl-[1,3]thiazolo[4,5-d]pyrimidin-6-ium.

Molecular Properties

Compound Name7-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-isocyano-6-methyl-[1,3]thiazolo[4,5-d]pyrimidin-6-ium
PubChem CID164783213
Molecular FormulaC22H21N4S+
Molecular Weight373.51 g/mol
Exact Mass373.15
IUPAC Name7-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-isocyano-6-methyl-[1,3]thiazolo[4,5-d]pyrimidin-6-ium
SMILES[C-]#[N+]c1nc2nc[n+](C)c(-c3cc(C(C)(C)C)c4ccccc4c3C)c2s1
InChIInChI=1S/C22H21N4S/c1-13-14-9-7-8-10-15(14)17(22(2,3)4)11-16(13)18-19-20(24-12-26(18)6)25-21(23-5)27-19/h7-12H,1-4,6H3/q+1
InChIKeyDNVCJVPJBWYITO-UHFFFAOYSA-N
XLogP5.49
TPSA34.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.51
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-isocyano-3-methylbenzo[h]quinazolin-3-ium
CID 164783350
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-6,7-bis(trifluoromethyl)pteridin-3-ium
CID 170395542
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-10-(trifluoromethyl)benzo[g]quinazolin-3-ium
CID 165160783
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium
CID 166054743
15-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,5,5,6,6-octafluoro-14-methyl-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
CID 165383609
5-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-2,3,8-tris(trifluoromethyl)pyrazino[2,3-d]pyridazin-6-ium
CID 170395575
2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium
CID 164756869
4-(4-cyclopentyl-1-methylnaphthalen-2-yl)-7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-3-methylthieno[3,2-d]pyrimidin-3-ium
CID 166054921
[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane
CID 166054514
5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2-methyl-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 156665286
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-2-methyl-2,7-phenanthrolin-2-ium
CID 156667184
2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methyl-3H-[1]benzothiolo[3,2-b]pyrrol-1-ium
CID 164757015

Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-isocyano-6-methyl-[1,3]thiazolo[4,5-d]pyrimidin-6-ium?
The IUPAC name of 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-isocyano-6-methyl-[1,3]thiazolo[4,5-d]pyrimidin-6-ium (CID 164783213) is 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-isocyano-6-methyl-[1,3]thiazolo[4,5-d]pyrimidin-6-ium.
What is the SMILES notation for 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-isocyano-6-methyl-[1,3]thiazolo[4,5-d]pyrimidin-6-ium?
The canonical SMILES for 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-isocyano-6-methyl-[1,3]thiazolo[4,5-d]pyrimidin-6-ium is [C-]#[N+]c1nc2nc[n+](C)c(-c3cc(C(C)(C)C)c4ccccc4c3C)c2s1.
What is the InChIKey of 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-isocyano-6-methyl-[1,3]thiazolo[4,5-d]pyrimidin-6-ium?
The InChIKey is DNVCJVPJBWYITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N4S/c1-13-14-9-7-8-10-15(14)17(22(2,3)4)11-16(13)18-19-20(24-12-26(18)6)25-21(23-5)27-19/h7-12H,1-4,6H3/q+1.
What are the key properties of 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-isocyano-6-methyl-[1,3]thiazolo[4,5-d]pyrimidin-6-ium?
7-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-isocyano-6-methyl-[1,3]thiazolo[4,5-d]pyrimidin-6-ium has a molecular weight of 373.51 g/mol, XLogP of 5.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-isocyano-6-methyl-[1,3]thiazolo[4,5-d]pyrimidin-6-ium is sourced from PubChem (CID 164783213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).