6-(4-bromophenyl)sulfanyl-3-(butylamino)-1-oxophenalene-2-carbonitrile

C24H19BrN2OS — CID 162645340

IUPAC6-(4-bromophenyl)sulfanyl-3-(butylamino)-1-oxophenalene-2-carbonitrile
SMILESCCCCNC1=C(C#N)C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc1c23
InChIInChI=1S/C24H19BrN2OS/c1-2-3-13-27-23-18-11-12-21(29-16-9-7-15(25)8-10-16)17-5-4-6-19(22(17)18)24(28)20(23)14-26/h4-12,27H,2-3,13H2,1H3
InChIKeyXZBIVEYODRPUMU-UHFFFAOYSA-N
MW463.40 g/mol
LogP6.57
Rot. Bonds6

About 6-(4-bromophenyl)sulfanyl-3-(butylamino)-1-oxophenalene-2-carbonitrile

6-(4-bromophenyl)sulfanyl-3-(butylamino)-1-oxophenalene-2-carbonitrile (PubChem CID 162645340) has the molecular formula C24H19BrN2OS and a molecular weight of 463.40 g/mol. Its IUPAC name is 6-(4-bromophenyl)sulfanyl-3-(butylamino)-1-oxophenalene-2-carbonitrile.

Molecular Properties

Compound Name6-(4-bromophenyl)sulfanyl-3-(butylamino)-1-oxophenalene-2-carbonitrile
PubChem CID162645340
Molecular FormulaC24H19BrN2OS
Molecular Weight463.40 g/mol
Exact Mass462.04
IUPAC Name6-(4-bromophenyl)sulfanyl-3-(butylamino)-1-oxophenalene-2-carbonitrile
SMILESCCCCNC1=C(C#N)C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc1c23
InChIInChI=1S/C24H19BrN2OS/c1-2-3-13-27-23-18-11-12-21(29-16-9-7-15(25)8-10-16)17-5-4-6-19(22(17)18)24(28)20(23)14-26/h4-12,27H,2-3,13H2,1H3
InChIKeyXZBIVEYODRPUMU-UHFFFAOYSA-N
XLogP6.57
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.40
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-(octylamino)naphthalene-1,4-dione
CID 171665818
2-bromo-3-(heptylamino)naphthalene-1,4-dione
CID 171665801
4-(4-bromophenyl)sulfanyl-3-ethylbenzonitrile
CID 91877251
6-(butylamino)-2-methylbenzo[de]isoquinoline-1,3-dione
CID 89468093
5-amino-3-(butylamino)-8-hydroxy-1,4-dioxonaphthalene-2-carbonitrile
CID 12857296
8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;butane-1-thiol;8-butylsulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 159731943
8-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 3102891
acetonitrile;3-(4-butan-2-ylphenyl)sulfanyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carboxylic acid;methyl 3-(4-butan-2-ylphenyl)sulfanyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carboxylate
CID 158794987
3-tributylstannylbenzo[b]phenalen-7-one
CID 10984149
1-(butylamino)-4-hydroxy-9,10-dioxoanthracene-2,3-dicarbonitrile
CID 154139528
2-benzyl-6-phenylsulfanylbenzo[de]isoquinoline-1,3-dione
CID 2826542
2-methyl-6-propylsulfanylbenzo[de]isoquinoline-1,3-dione
CID 118968497

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)sulfanyl-3-(butylamino)-1-oxophenalene-2-carbonitrile?
The IUPAC name of 6-(4-bromophenyl)sulfanyl-3-(butylamino)-1-oxophenalene-2-carbonitrile (CID 162645340) is 6-(4-bromophenyl)sulfanyl-3-(butylamino)-1-oxophenalene-2-carbonitrile.
What is the SMILES notation for 6-(4-bromophenyl)sulfanyl-3-(butylamino)-1-oxophenalene-2-carbonitrile?
The canonical SMILES for 6-(4-bromophenyl)sulfanyl-3-(butylamino)-1-oxophenalene-2-carbonitrile is CCCCNC1=C(C#N)C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc1c23.
What is the InChIKey of 6-(4-bromophenyl)sulfanyl-3-(butylamino)-1-oxophenalene-2-carbonitrile?
The InChIKey is XZBIVEYODRPUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN2OS/c1-2-3-13-27-23-18-11-12-21(29-16-9-7-15(25)8-10-16)17-5-4-6-19(22(17)18)24(28)20(23)14-26/h4-12,27H,2-3,13H2,1H3.
What are the key properties of 6-(4-bromophenyl)sulfanyl-3-(butylamino)-1-oxophenalene-2-carbonitrile?
6-(4-bromophenyl)sulfanyl-3-(butylamino)-1-oxophenalene-2-carbonitrile has a molecular weight of 463.40 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)sulfanyl-3-(butylamino)-1-oxophenalene-2-carbonitrile is sourced from PubChem (CID 162645340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).