(3-nitrophenyl)-(4-phenylpiperazin-1-yl)methanethione

C17H17N3O2S — CID 800029

IUPAC(3-nitrophenyl)-(4-phenylpiperazin-1-yl)methanethione
SMILESO=[N+]([O-])c1cccc(C(=S)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C17H17N3O2S/c21-20(22)16-8-4-5-14(13-16)17(23)19-11-9-18(10-12-19)15-6-2-1-3-7-15/h1-8,13H,9-12H2
InChIKeyZABSOVBZDSYFEJ-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.09
Rot. Bonds3

About (3-nitrophenyl)-(4-phenylpiperazin-1-yl)methanethione

(3-nitrophenyl)-(4-phenylpiperazin-1-yl)methanethione (PubChem CID 800029) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is (3-nitrophenyl)-(4-phenylpiperazin-1-yl)methanethione.

Molecular Properties

Compound Name(3-nitrophenyl)-(4-phenylpiperazin-1-yl)methanethione
PubChem CID800029
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name(3-nitrophenyl)-(4-phenylpiperazin-1-yl)methanethione
SMILESO=[N+]([O-])c1cccc(C(=S)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C17H17N3O2S/c21-20(22)16-8-4-5-14(13-16)17(23)19-11-9-18(10-12-19)15-6-2-1-3-7-15/h1-8,13H,9-12H2
InChIKeyZABSOVBZDSYFEJ-UHFFFAOYSA-N
XLogP3.09
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (3-nitrophenyl)-(4-phenylpiperazin-1-yl)methanethione?
The IUPAC name of (3-nitrophenyl)-(4-phenylpiperazin-1-yl)methanethione (CID 800029) is (3-nitrophenyl)-(4-phenylpiperazin-1-yl)methanethione.
What is the SMILES notation for (3-nitrophenyl)-(4-phenylpiperazin-1-yl)methanethione?
The canonical SMILES for (3-nitrophenyl)-(4-phenylpiperazin-1-yl)methanethione is O=[N+]([O-])c1cccc(C(=S)N2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of (3-nitrophenyl)-(4-phenylpiperazin-1-yl)methanethione?
The InChIKey is ZABSOVBZDSYFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c21-20(22)16-8-4-5-14(13-16)17(23)19-11-9-18(10-12-19)15-6-2-1-3-7-15/h1-8,13H,9-12H2.
What are the key properties of (3-nitrophenyl)-(4-phenylpiperazin-1-yl)methanethione?
(3-nitrophenyl)-(4-phenylpiperazin-1-yl)methanethione has a molecular weight of 327.41 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)-(4-phenylpiperazin-1-yl)methanethione is sourced from PubChem (CID 800029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).