7-(4-tert-butylphenyl)-11-methyl-10-thia-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene

C20H22N2S — CID 15135811

IUPAC7-(4-tert-butylphenyl)-11-methyl-10-thia-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene
SMILESCc1cc2c(s1)C=C(c1ccc(C(C)(C)C)cc1)N1CCN=C21
InChIInChI=1S/C20H22N2S/c1-13-11-16-18(23-13)12-17(22-10-9-21-19(16)22)14-5-7-15(8-6-14)20(2,3)4/h5-8,11-12H,9-10H2,1-4H3
InChIKeyRPVVKAWKVHEJHH-UHFFFAOYSA-N
MW322.48 g/mol
LogP4.93
Rot. Bonds1

About 7-(4-tert-butylphenyl)-11-methyl-10-thia-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene

7-(4-tert-butylphenyl)-11-methyl-10-thia-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene (PubChem CID 15135811) has the molecular formula C20H22N2S and a molecular weight of 322.48 g/mol. Its IUPAC name is 7-(4-tert-butylphenyl)-11-methyl-10-thia-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene.

Molecular Properties

Compound Name7-(4-tert-butylphenyl)-11-methyl-10-thia-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene
PubChem CID15135811
Molecular FormulaC20H22N2S
Molecular Weight322.48 g/mol
Exact Mass322.15
IUPAC Name7-(4-tert-butylphenyl)-11-methyl-10-thia-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene
SMILESCc1cc2c(s1)C=C(c1ccc(C(C)(C)C)cc1)N1CCN=C21
InChIInChI=1S/C20H22N2S/c1-13-11-16-18(23-13)12-17(22-10-9-21-19(16)22)14-5-7-15(8-6-14)20(2,3)4/h5-8,11-12H,9-10H2,1-4H3
InChIKeyRPVVKAWKVHEJHH-UHFFFAOYSA-N
XLogP4.93
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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5-methyl-2-[4-[5-[4-(5-methyl-4,5-dihydro-1H-imidazol-3-ium-2-yl)phenyl]thiophen-2-yl]phenyl]-4,5-dihydro-1H-imidazol-3-ium
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6-Tert-butyl-2-(2-ethylsulfanylphenyl)-3-methyl-5,6-dihydroimidazo[4,5-b]pyridine
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Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butylphenyl)-11-methyl-10-thia-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene?
The IUPAC name of 7-(4-tert-butylphenyl)-11-methyl-10-thia-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene (CID 15135811) is 7-(4-tert-butylphenyl)-11-methyl-10-thia-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene.
What is the SMILES notation for 7-(4-tert-butylphenyl)-11-methyl-10-thia-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene?
The canonical SMILES for 7-(4-tert-butylphenyl)-11-methyl-10-thia-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene is Cc1cc2c(s1)C=C(c1ccc(C(C)(C)C)cc1)N1CCN=C21.
What is the InChIKey of 7-(4-tert-butylphenyl)-11-methyl-10-thia-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene?
The InChIKey is RPVVKAWKVHEJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2S/c1-13-11-16-18(23-13)12-17(22-10-9-21-19(16)22)14-5-7-15(8-6-14)20(2,3)4/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of 7-(4-tert-butylphenyl)-11-methyl-10-thia-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene?
7-(4-tert-butylphenyl)-11-methyl-10-thia-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene has a molecular weight of 322.48 g/mol, XLogP of 4.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butylphenyl)-11-methyl-10-thia-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene is sourced from PubChem (CID 15135811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).