(4-benzylpiperazin-1-yl)-(4-nitrophenyl)methanethione

C18H19N3O2S — CID 963055

IUPAC(4-benzylpiperazin-1-yl)-(4-nitrophenyl)methanethione
SMILESO=[N+]([O-])c1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C18H19N3O2S/c22-21(23)17-8-6-16(7-9-17)18(24)20-12-10-19(11-13-20)14-15-4-2-1-3-5-15/h1-9H,10-14H2
InChIKeyWKKYZXNLDOUGHY-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.09
Rot. Bonds4

About (4-benzylpiperazin-1-yl)-(4-nitrophenyl)methanethione

(4-benzylpiperazin-1-yl)-(4-nitrophenyl)methanethione (PubChem CID 963055) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(4-nitrophenyl)methanethione.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(4-nitrophenyl)methanethione
PubChem CID963055
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name(4-benzylpiperazin-1-yl)-(4-nitrophenyl)methanethione
SMILESO=[N+]([O-])c1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C18H19N3O2S/c22-21(23)17-8-6-16(7-9-17)18(24)20-12-10-19(11-13-20)14-15-4-2-1-3-5-15/h1-9H,10-14H2
InChIKeyWKKYZXNLDOUGHY-UHFFFAOYSA-N
XLogP3.09
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
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 (4-benzylpiperazin-1-yl)-(4-nitrophenyl)methanethione?
The IUPAC name of (4-benzylpiperazin-1-yl)-(4-nitrophenyl)methanethione (CID 963055) is (4-benzylpiperazin-1-yl)-(4-nitrophenyl)methanethione.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(4-nitrophenyl)methanethione?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(4-nitrophenyl)methanethione is O=[N+]([O-])c1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(4-nitrophenyl)methanethione?
The InChIKey is WKKYZXNLDOUGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c22-21(23)17-8-6-16(7-9-17)18(24)20-12-10-19(11-13-20)14-15-4-2-1-3-5-15/h1-9H,10-14H2.
What are the key properties of (4-benzylpiperazin-1-yl)-(4-nitrophenyl)methanethione?
(4-benzylpiperazin-1-yl)-(4-nitrophenyl)methanethione has a molecular weight of 341.44 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(4-nitrophenyl)methanethione is sourced from PubChem (CID 963055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).