4-bromo-10-(4-tert-butylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

About 4-bromo-10-(4-tert-butylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

4-bromo-10-(4-tert-butylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (PubChem CID 56727784) has the molecular formula C21H23BrN2OS and a molecular weight of 431.40 g/mol. Its IUPAC name is 4-bromo-10-(4-tert-butylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.

Molecular Properties

Compound Name	4-bromo-10-(4-tert-butylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
PubChem CID	56727784
Molecular Formula	C21H23BrN2OS
Molecular Weight	431.40 g/mol
Exact Mass	430.07
IUPAC Name	4-bromo-10-(4-tert-butylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILES	CC(C)(C)c1ccc(N2C(=S)NC3CC2(C)Oc2ccc(Br)cc23)cc1
InChI	InChI=1S/C21H23BrN2OS/c1-20(2,3)13-5-8-15(9-6-13)24-19(26)23-17-12-21(24,4)25-18-10-7-14(22)11-16(17)18/h5-11,17H,12H2,1-4H3,(H,23,26)
InChIKey	UXQKIQFCOINMCQ-UHFFFAOYSA-N
XLogP	5.68
TPSA	24.50 Å²
H-Bond Donors	1
H-Bond Acceptors	2
Rotatable Bonds	1
Heavy Atoms	26
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.40
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-bromo-10-(4-tert-butylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?

The IUPAC name of 4-bromo-10-(4-tert-butylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (CID 56727784) is 4-bromo-10-(4-tert-butylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.

What is the SMILES notation for 4-bromo-10-(4-tert-butylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?

The canonical SMILES for 4-bromo-10-(4-tert-butylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is CC(C)(C)c1ccc(N2C(=S)NC3CC2(C)Oc2ccc(Br)cc23)cc1.

What is the InChIKey of 4-bromo-10-(4-tert-butylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?

The InChIKey is UXQKIQFCOINMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2OS/c1-20(2,3)13-5-8-15(9-6-13)24-19(26)23-17-12-21(24,4)25-18-10-7-14(22)11-16(17)18/h5-11,17H,12H2,1-4H3,(H,23,26).

What are the key properties of 4-bromo-10-(4-tert-butylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?

4-bromo-10-(4-tert-butylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione has a molecular weight of 431.40 g/mol, XLogP of 5.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-10-(4-tert-butylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is sourced from PubChem (CID 56727784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).