2-(4-butylsulfanylpiperazine-1-carbonyl)anthracene-9,10-dione

C23H24N2O3S — CID 169240449

IUPAC2-(4-butylsulfanylpiperazine-1-carbonyl)anthracene-9,10-dione
SMILESCCCCSN1CCN(C(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C23H24N2O3S/c1-2-3-14-29-25-12-10-24(11-13-25)23(28)16-8-9-19-20(15-16)22(27)18-7-5-4-6-17(18)21(19)26/h4-9,15H,2-3,10-14H2,1H3
InChIKeyLDUKXFRFLXDRNC-UHFFFAOYSA-N
MW408.52 g/mol
LogP3.67
Rot. Bonds5

About 2-(4-butylsulfanylpiperazine-1-carbonyl)anthracene-9,10-dione

2-(4-butylsulfanylpiperazine-1-carbonyl)anthracene-9,10-dione (PubChem CID 169240449) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-(4-butylsulfanylpiperazine-1-carbonyl)anthracene-9,10-dione.

Molecular Properties

Compound Name2-(4-butylsulfanylpiperazine-1-carbonyl)anthracene-9,10-dione
PubChem CID169240449
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name2-(4-butylsulfanylpiperazine-1-carbonyl)anthracene-9,10-dione
SMILESCCCCSN1CCN(C(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C23H24N2O3S/c1-2-3-14-29-25-12-10-24(11-13-25)23(28)16-8-9-19-20(15-16)22(27)18-7-5-4-6-17(18)21(19)26/h4-9,15H,2-3,10-14H2,1H3
InChIKeyLDUKXFRFLXDRNC-UHFFFAOYSA-N
XLogP3.67
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butylsulfanylpiperazine-1-carbonyl)anthracene-9,10-dione?
The IUPAC name of 2-(4-butylsulfanylpiperazine-1-carbonyl)anthracene-9,10-dione (CID 169240449) is 2-(4-butylsulfanylpiperazine-1-carbonyl)anthracene-9,10-dione.
What is the SMILES notation for 2-(4-butylsulfanylpiperazine-1-carbonyl)anthracene-9,10-dione?
The canonical SMILES for 2-(4-butylsulfanylpiperazine-1-carbonyl)anthracene-9,10-dione is CCCCSN1CCN(C(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1.
What is the InChIKey of 2-(4-butylsulfanylpiperazine-1-carbonyl)anthracene-9,10-dione?
The InChIKey is LDUKXFRFLXDRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-2-3-14-29-25-12-10-24(11-13-25)23(28)16-8-9-19-20(15-16)22(27)18-7-5-4-6-17(18)21(19)26/h4-9,15H,2-3,10-14H2,1H3.
What are the key properties of 2-(4-butylsulfanylpiperazine-1-carbonyl)anthracene-9,10-dione?
2-(4-butylsulfanylpiperazine-1-carbonyl)anthracene-9,10-dione has a molecular weight of 408.52 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylsulfanylpiperazine-1-carbonyl)anthracene-9,10-dione is sourced from PubChem (CID 169240449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).