2,4-ditert-butyl-[1]benzothiolo[3,2-d]pyrimidine

C18H22N2S — CID 164819464

IUPAC2,4-ditert-butyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESCC(C)(C)c1nc(C(C)(C)C)c2sc3ccccc3c2n1
InChIInChI=1S/C18H22N2S/c1-17(2,3)15-14-13(19-16(20-15)18(4,5)6)11-9-7-8-10-12(11)21-14/h7-10H,1-6H3
InChIKeyZQTOUPJRAUEONP-UHFFFAOYSA-N
MW298.45 g/mol
LogP5.44
Rot. Bonds

About 2,4-ditert-butyl-[1]benzothiolo[3,2-d]pyrimidine

2,4-ditert-butyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 164819464) has the molecular formula C18H22N2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 2,4-ditert-butyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2,4-ditert-butyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID164819464
Molecular FormulaC18H22N2S
Molecular Weight298.45 g/mol
Exact Mass298.15
IUPAC Name2,4-ditert-butyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESCC(C)(C)c1nc(C(C)(C)C)c2sc3ccccc3c2n1
InChIInChI=1S/C18H22N2S/c1-17(2,3)15-14-13(19-16(20-15)18(4,5)6)11-9-7-8-10-12(11)21-14/h7-10H,1-6H3
InChIKeyZQTOUPJRAUEONP-UHFFFAOYSA-N
XLogP5.44
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.45
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-tert-butyl-2-methyl-[1]benzothiolo[2,3-b]pyrazine
CID 177086881
2-fluoro-4-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118245250
2-ethyl-4-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 144594588
4-methylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-2-amine
CID 820647
2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 130222145
1,3-ditert-butylbenzo[f]quinazoline
CID 168834441
4-tert-butyl-2-(4-tert-butylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 167166753
2-tert-butyl-4-dibenzothiophen-2-ylquinazoline
CID 134252322
2-methyl-[1]benzothiolo[3,2-b]pyridine
CID 15441450
4-(4-methylphenyl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 121339088
4-(4-phenylphenyl)-2-[4-[4-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 122489611
4-chloro-2-phenyl-[1]benzothiolo[3,2-b]pyridine
CID 90196949

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2,4-ditert-butyl-[1]benzothiolo[3,2-d]pyrimidine (CID 164819464) is 2,4-ditert-butyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2,4-ditert-butyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2,4-ditert-butyl-[1]benzothiolo[3,2-d]pyrimidine is CC(C)(C)c1nc(C(C)(C)C)c2sc3ccccc3c2n1.
What is the InChIKey of 2,4-ditert-butyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is ZQTOUPJRAUEONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c1-17(2,3)15-14-13(19-16(20-15)18(4,5)6)11-9-7-8-10-12(11)21-14/h7-10H,1-6H3.
What are the key properties of 2,4-ditert-butyl-[1]benzothiolo[3,2-d]pyrimidine?
2,4-ditert-butyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 298.45 g/mol, XLogP of 5.44, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 164819464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).