(3-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanethione

C17H16N4O4S — CID 5133453

IUPAC(3-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanethione
SMILESO=[N+]([O-])c1ccc(N2CCN(C(=S)c3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C17H16N4O4S/c22-20(23)15-6-4-14(5-7-15)18-8-10-19(11-9-18)17(26)13-2-1-3-16(12-13)21(24)25/h1-7,12H,8-11H2
InChIKeyNKSYLRWGSAKLAZ-UHFFFAOYSA-N
MW372.41 g/mol
LogP3.00
Rot. Bonds4

About (3-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanethione

(3-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanethione (PubChem CID 5133453) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is (3-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanethione.

Molecular Properties

Compound Name(3-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanethione
PubChem CID5133453
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC Name(3-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanethione
SMILESO=[N+]([O-])c1ccc(N2CCN(C(=S)c3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C17H16N4O4S/c22-20(23)15-6-4-14(5-7-15)18-8-10-19(11-9-18)17(26)13-2-1-3-16(12-13)21(24)25/h1-7,12H,8-11H2
InChIKeyNKSYLRWGSAKLAZ-UHFFFAOYSA-N
XLogP3.00
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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 (3-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanethione?
The IUPAC name of (3-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanethione (CID 5133453) is (3-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanethione.
What is the SMILES notation for (3-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanethione?
The canonical SMILES for (3-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanethione is O=[N+]([O-])c1ccc(N2CCN(C(=S)c3cccc([N+](=O)[O-])c3)CC2)cc1.
What is the InChIKey of (3-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanethione?
The InChIKey is NKSYLRWGSAKLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S/c22-20(23)15-6-4-14(5-7-15)18-8-10-19(11-9-18)17(26)13-2-1-3-16(12-13)21(24)25/h1-7,12H,8-11H2.
What are the key properties of (3-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanethione?
(3-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanethione has a molecular weight of 372.41 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanethione is sourced from PubChem (CID 5133453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).