4-tert-butyl-2-(4-tert-butylphenyl)-[1]benzothiolo[2,3-d]pyrimidine

C24H26N2S — CID 167166753

IUPAC4-tert-butyl-2-(4-tert-butylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC(C)(C)c1ccc(-c2nc(C(C)(C)C)c3c(n2)sc2ccccc23)cc1
InChIInChI=1S/C24H26N2S/c1-23(2,3)16-13-11-15(12-14-16)21-25-20(24(4,5)6)19-17-9-7-8-10-18(17)27-22(19)26-21/h7-14H,1-6H3
InChIKeySOSUXQQIGQQKKB-UHFFFAOYSA-N
MW374.55 g/mol
LogP7.11
Rot. Bonds1

About 4-tert-butyl-2-(4-tert-butylphenyl)-[1]benzothiolo[2,3-d]pyrimidine

4-tert-butyl-2-(4-tert-butylphenyl)-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 167166753) has the molecular formula C24H26N2S and a molecular weight of 374.55 g/mol. Its IUPAC name is 4-tert-butyl-2-(4-tert-butylphenyl)-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-tert-butyl-2-(4-tert-butylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID167166753
Molecular FormulaC24H26N2S
Molecular Weight374.55 g/mol
Exact Mass374.18
IUPAC Name4-tert-butyl-2-(4-tert-butylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC(C)(C)c1ccc(-c2nc(C(C)(C)C)c3c(n2)sc2ccccc23)cc1
InChIInChI=1S/C24H26N2S/c1-23(2,3)16-13-11-15(12-14-16)21-25-20(24(4,5)6)19-17-9-7-8-10-18(17)27-22(19)26-21/h7-14H,1-6H3
InChIKeySOSUXQQIGQQKKB-UHFFFAOYSA-N
XLogP7.11
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.55
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[8-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 177283109
2-[4-(3,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210666
4-tert-butyl-2-naphthalen-2-yl-[1]benzofuro[2,3-d]pyrimidine;4-tert-butyl-2-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine;4-tert-butyl-2-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidine;4-tert-butyl-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-tert-butyl-2-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine;4-tert-butyl-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 159766507
2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210663
4-(4-chlorophenyl)-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 126621565
2-(4-phenanthren-2-ylphenyl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210670
2-naphthalen-2-yl-4-propan-2-yl-[1]benzothiolo[2,3-d]pyrimidine
CID 130265985
2,4-bis[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(3-phenylphenyl)phenyl]-4-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;4-[3-(3-phenylphenyl)phenyl]-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 158156586
2-(4-phenylphenyl)-4-[3-[3-phenyl-5-[2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489819
2-(4-tert-butylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 134252303
3-tert-butyl-2-methyl-[1]benzothiolo[2,3-b]pyrazine
CID 177086881
2-phenyl-4-[3-[3-phenyl-5-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489620

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(4-tert-butylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-tert-butyl-2-(4-tert-butylphenyl)-[1]benzothiolo[2,3-d]pyrimidine (CID 167166753) is 4-tert-butyl-2-(4-tert-butylphenyl)-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-tert-butyl-2-(4-tert-butylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-tert-butyl-2-(4-tert-butylphenyl)-[1]benzothiolo[2,3-d]pyrimidine is CC(C)(C)c1ccc(-c2nc(C(C)(C)C)c3c(n2)sc2ccccc23)cc1.
What is the InChIKey of 4-tert-butyl-2-(4-tert-butylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is SOSUXQQIGQQKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2S/c1-23(2,3)16-13-11-15(12-14-16)21-25-20(24(4,5)6)19-17-9-7-8-10-18(17)27-22(19)26-21/h7-14H,1-6H3.
What are the key properties of 4-tert-butyl-2-(4-tert-butylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
4-tert-butyl-2-(4-tert-butylphenyl)-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 374.55 g/mol, XLogP of 7.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(4-tert-butylphenyl)-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 167166753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).