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

C25H22N4OS — CID 3605680

IUPAC1-(4,8,10-triphenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl)ethanone
SMILESCC(=O)C1=NN(c2ccccc2)C2(CCC(c3ccccc3)=NN2c2ccccc2)S1
InChIInChI=1S/C25H22N4OS/c1-19(30)24-27-29(22-15-9-4-10-16-22)25(31-24)18-17-23(20-11-5-2-6-12-20)26-28(25)21-13-7-3-8-14-21/h2-16H,17-18H2,1H3
InChIKeyDURCXFIKVHWMCD-UHFFFAOYSA-N
MW426.55 g/mol
LogP5.50
Rot. Bonds4

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

1-(4,8,10-triphenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl)ethanone (PubChem CID 3605680) has the molecular formula C25H22N4OS and a molecular weight of 426.55 g/mol. Its IUPAC name is 1-(4,8,10-triphenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl)ethanone.

Molecular Properties

Compound Name1-(4,8,10-triphenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl)ethanone
PubChem CID3605680
Molecular FormulaC25H22N4OS
Molecular Weight426.55 g/mol
Exact Mass426.15
IUPAC Name1-(4,8,10-triphenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl)ethanone
SMILESCC(=O)C1=NN(c2ccccc2)C2(CCC(c3ccccc3)=NN2c2ccccc2)S1
InChIInChI=1S/C25H22N4OS/c1-19(30)24-27-29(22-15-9-4-10-16-22)25(31-24)18-17-23(20-11-5-2-6-12-20)26-28(25)21-13-7-3-8-14-21/h2-16H,17-18H2,1H3
InChIKeyDURCXFIKVHWMCD-UHFFFAOYSA-N
XLogP5.50
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4,8,10-triphenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl)ethanone?
The IUPAC name of 1-(4,8,10-triphenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl)ethanone (CID 3605680) is 1-(4,8,10-triphenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl)ethanone.
What is the SMILES notation for 1-(4,8,10-triphenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl)ethanone?
The canonical SMILES for 1-(4,8,10-triphenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl)ethanone is CC(=O)C1=NN(c2ccccc2)C2(CCC(c3ccccc3)=NN2c2ccccc2)S1.
What is the InChIKey of 1-(4,8,10-triphenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl)ethanone?
The InChIKey is DURCXFIKVHWMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4OS/c1-19(30)24-27-29(22-15-9-4-10-16-22)25(31-24)18-17-23(20-11-5-2-6-12-20)26-28(25)21-13-7-3-8-14-21/h2-16H,17-18H2,1H3.
What are the key properties of 1-(4,8,10-triphenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl)ethanone?
1-(4,8,10-triphenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl)ethanone has a molecular weight of 426.55 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,8,10-triphenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl)ethanone is sourced from PubChem (CID 3605680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).