1-[4-(4-bromophenyl)-8,10-diphenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone

C25H21BrN4OS — CID 3981555

IUPAC1-[4-(4-bromophenyl)-8,10-diphenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Br)cc2)C2(CCC(c3ccccc3)=NN2c2ccccc2)S1
InChIInChI=1S/C25H21BrN4OS/c1-18(31)24-28-30(22-14-12-20(26)13-15-22)25(32-24)17-16-23(19-8-4-2-5-9-19)27-29(25)21-10-6-3-7-11-21/h2-15H,16-17H2,1H3
InChIKeyTWEHKUSGITWWPP-UHFFFAOYSA-N
MW505.44 g/mol
LogP6.26
Rot. Bonds4

About 1-[4-(4-bromophenyl)-8,10-diphenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone

1-[4-(4-bromophenyl)-8,10-diphenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone (PubChem CID 3981555) has the molecular formula C25H21BrN4OS and a molecular weight of 505.44 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)-8,10-diphenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)-8,10-diphenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone
PubChem CID3981555
Molecular FormulaC25H21BrN4OS
Molecular Weight505.44 g/mol
Exact Mass504.06
IUPAC Name1-[4-(4-bromophenyl)-8,10-diphenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Br)cc2)C2(CCC(c3ccccc3)=NN2c2ccccc2)S1
InChIInChI=1S/C25H21BrN4OS/c1-18(31)24-28-30(22-14-12-20(26)13-15-22)25(32-24)17-16-23(19-8-4-2-5-9-19)27-29(25)21-10-6-3-7-11-21/h2-15H,16-17H2,1H3
InChIKeyTWEHKUSGITWWPP-UHFFFAOYSA-N
XLogP6.26
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.44
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)-8,10-diphenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone?
The IUPAC name of 1-[4-(4-bromophenyl)-8,10-diphenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone (CID 3981555) is 1-[4-(4-bromophenyl)-8,10-diphenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone.
What is the SMILES notation for 1-[4-(4-bromophenyl)-8,10-diphenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone?
The canonical SMILES for 1-[4-(4-bromophenyl)-8,10-diphenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone is CC(=O)C1=NN(c2ccc(Br)cc2)C2(CCC(c3ccccc3)=NN2c2ccccc2)S1.
What is the InChIKey of 1-[4-(4-bromophenyl)-8,10-diphenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone?
The InChIKey is TWEHKUSGITWWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN4OS/c1-18(31)24-28-30(22-14-12-20(26)13-15-22)25(32-24)17-16-23(19-8-4-2-5-9-19)27-29(25)21-10-6-3-7-11-21/h2-15H,16-17H2,1H3.
What are the key properties of 1-[4-(4-bromophenyl)-8,10-diphenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone?
1-[4-(4-bromophenyl)-8,10-diphenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone has a molecular weight of 505.44 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)-8,10-diphenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone is sourced from PubChem (CID 3981555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).