4-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide

C19H20N4O3S — CID 2893806

IUPAC4-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C19H20N4O3S/c1-14-2-4-15(5-3-14)18(24)20-19(27)22-12-10-21(11-13-22)16-6-8-17(9-7-16)23(25)26/h2-9H,10-13H2,1H3,(H,20,24,27)
InChIKeyUAYFIJSISCJIOZ-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.74
Rot. Bonds3

About 4-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide

4-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide (PubChem CID 2893806) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 4-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
PubChem CID2893806
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name4-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C19H20N4O3S/c1-14-2-4-15(5-3-14)18(24)20-19(27)22-12-10-21(11-13-22)16-6-8-17(9-7-16)23(25)26/h2-9H,10-13H2,1H3,(H,20,24,27)
InChIKeyUAYFIJSISCJIOZ-UHFFFAOYSA-N
XLogP2.74
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide?
The IUPAC name of 4-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide (CID 2893806) is 4-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide.
What is the SMILES notation for 4-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide?
The canonical SMILES for 4-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide is Cc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of 4-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide?
The InChIKey is UAYFIJSISCJIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-14-2-4-15(5-3-14)18(24)20-19(27)22-12-10-21(11-13-22)16-6-8-17(9-7-16)23(25)26/h2-9H,10-13H2,1H3,(H,20,24,27).
What are the key properties of 4-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide?
4-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide has a molecular weight of 384.46 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide is sourced from PubChem (CID 2893806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).