[5-(2-nitrophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione

C21H19N3O3S — CID 1418621

IUPAC[5-(2-nitrophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
SMILESO=[N+]([O-])c1ccccc1-c1ccc(C(=S)N2CCN(c3ccccc3)CC2)o1
InChIInChI=1S/C21H19N3O3S/c25-24(26)18-9-5-4-8-17(18)19-10-11-20(27-19)21(28)23-14-12-22(13-15-23)16-6-2-1-3-7-16/h1-11H,12-15H2
InChIKeyREQKHWLDPAUFFP-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.35
Rot. Bonds4

About [5-(2-nitrophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione

[5-(2-nitrophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione (PubChem CID 1418621) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is [5-(2-nitrophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione.

Molecular Properties

Compound Name[5-(2-nitrophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
PubChem CID1418621
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name[5-(2-nitrophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
SMILESO=[N+]([O-])c1ccccc1-c1ccc(C(=S)N2CCN(c3ccccc3)CC2)o1
InChIInChI=1S/C21H19N3O3S/c25-24(26)18-9-5-4-8-17(18)19-10-11-20(27-19)21(28)23-14-12-22(13-15-23)16-6-2-1-3-7-16/h1-11H,12-15H2
InChIKeyREQKHWLDPAUFFP-UHFFFAOYSA-N
XLogP4.35
TPSA62.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_amide_A(6)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(2-nitrophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione?
The IUPAC name of [5-(2-nitrophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione (CID 1418621) is [5-(2-nitrophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione.
What is the SMILES notation for [5-(2-nitrophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione?
The canonical SMILES for [5-(2-nitrophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione is O=[N+]([O-])c1ccccc1-c1ccc(C(=S)N2CCN(c3ccccc3)CC2)o1.
What is the InChIKey of [5-(2-nitrophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione?
The InChIKey is REQKHWLDPAUFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c25-24(26)18-9-5-4-8-17(18)19-10-11-20(27-19)21(28)23-14-12-22(13-15-23)16-6-2-1-3-7-16/h1-11H,12-15H2.
What are the key properties of [5-(2-nitrophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione?
[5-(2-nitrophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione has a molecular weight of 393.47 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-nitrophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione is sourced from PubChem (CID 1418621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).