[1-amino-4-(benzylamino)-9,10-dioxoanthracen-2-yl] thiohypofluorite

C21H15FN2O2S — CID 54379227

IUPAC[1-amino-4-(benzylamino)-9,10-dioxoanthracen-2-yl] thiohypofluorite
SMILESNc1c(SF)cc(NCc2ccccc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H15FN2O2S/c22-27-16-10-15(24-11-12-6-2-1-3-7-12)17-18(19(16)23)21(26)14-9-5-4-8-13(14)20(17)25/h1-10,24H,11,23H2
InChIKeyUYTPXAVUEFUJIL-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.63
Rot. Bonds4

About [1-amino-4-(benzylamino)-9,10-dioxoanthracen-2-yl] thiohypofluorite

[1-amino-4-(benzylamino)-9,10-dioxoanthracen-2-yl] thiohypofluorite (PubChem CID 54379227) has the molecular formula C21H15FN2O2S and a molecular weight of 378.43 g/mol. Its IUPAC name is [1-amino-4-(benzylamino)-9,10-dioxoanthracen-2-yl] thiohypofluorite.

Molecular Properties

Compound Name[1-amino-4-(benzylamino)-9,10-dioxoanthracen-2-yl] thiohypofluorite
PubChem CID54379227
Molecular FormulaC21H15FN2O2S
Molecular Weight378.43 g/mol
Exact Mass378.08
IUPAC Name[1-amino-4-(benzylamino)-9,10-dioxoanthracen-2-yl] thiohypofluorite
SMILESNc1c(SF)cc(NCc2ccccc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H15FN2O2S/c22-27-16-10-15(24-11-12-6-2-1-3-7-12)17-18(19(16)23)21(26)14-9-5-4-8-13(14)20(17)25/h1-10,24H,11,23H2
InChIKeyUYTPXAVUEFUJIL-UHFFFAOYSA-N
XLogP4.63
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-amino-4-(benzylamino)-2-[2-hydroxyethyl(methyl)amino]anthracene-9,10-dione
CID 7694267
1,4,5,8-tetrakis(benzylamino)anthracene-9,10-dione
CID 154150456
1-amino-4-[3-(benzylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid;methane
CID 158180763
1-(benzylamino)-4-(butylamino)anthracene-9,10-dione
CID 13380586
1-(benzylamino)-4-phenylmethoxyanthracene-9,10-dione
CID 78210307
1-amino-4-(benzylsulfonylamino)-9,10-dioxoanthracene-2-sulfonate
CID 16764460
N-[4-(benzylamino)-9,10-dioxoanthracen-1-yl]-N-methylacetamide
CID 102057902
2,4-bis(benzylamino)indeno[1,2-d]pyrimidin-5-one
CID 139230802
sodium;1-amino-4-(ethylamino)-9,10-dioxoanthracene-2-sulfonic acid;hydride
CID 174871470
1-amino-4-anilino-2-methylsulfonylanthracene-9,10-dione
CID 58420795
2-N-benzyl-4,5-difluorobenzene-1,2-diamine
CID 130536602
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-[(4-methylphenyl)methylamino]-9,10-dioxoanthracene-2-carboxylate
CID 19838610

Frequently Asked Questions

What is the IUPAC name of [1-amino-4-(benzylamino)-9,10-dioxoanthracen-2-yl] thiohypofluorite?
The IUPAC name of [1-amino-4-(benzylamino)-9,10-dioxoanthracen-2-yl] thiohypofluorite (CID 54379227) is [1-amino-4-(benzylamino)-9,10-dioxoanthracen-2-yl] thiohypofluorite.
What is the SMILES notation for [1-amino-4-(benzylamino)-9,10-dioxoanthracen-2-yl] thiohypofluorite?
The canonical SMILES for [1-amino-4-(benzylamino)-9,10-dioxoanthracen-2-yl] thiohypofluorite is Nc1c(SF)cc(NCc2ccccc2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of [1-amino-4-(benzylamino)-9,10-dioxoanthracen-2-yl] thiohypofluorite?
The InChIKey is UYTPXAVUEFUJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O2S/c22-27-16-10-15(24-11-12-6-2-1-3-7-12)17-18(19(16)23)21(26)14-9-5-4-8-13(14)20(17)25/h1-10,24H,11,23H2.
What are the key properties of [1-amino-4-(benzylamino)-9,10-dioxoanthracen-2-yl] thiohypofluorite?
[1-amino-4-(benzylamino)-9,10-dioxoanthracen-2-yl] thiohypofluorite has a molecular weight of 378.43 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-4-(benzylamino)-9,10-dioxoanthracen-2-yl] thiohypofluorite is sourced from PubChem (CID 54379227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).