4-methyl-N-(4-nitrophenyl)piperazine-1-carbothioamide

C12H16N4O2S — CID 2896320

IUPAC4-methyl-N-(4-nitrophenyl)piperazine-1-carbothioamide
SMILESCN1CCN(C(=S)Nc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C12H16N4O2S/c1-14-6-8-15(9-7-14)12(19)13-10-2-4-11(5-3-10)16(17)18/h2-5H,6-9H2,1H3,(H,13,19)
InChIKeySXQZCXHNYYVDNL-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.54
Rot. Bonds2

About 4-methyl-N-(4-nitrophenyl)piperazine-1-carbothioamide

4-methyl-N-(4-nitrophenyl)piperazine-1-carbothioamide (PubChem CID 2896320) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-methyl-N-(4-nitrophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-methyl-N-(4-nitrophenyl)piperazine-1-carbothioamide
PubChem CID2896320
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name4-methyl-N-(4-nitrophenyl)piperazine-1-carbothioamide
SMILESCN1CCN(C(=S)Nc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C12H16N4O2S/c1-14-6-8-15(9-7-14)12(19)13-10-2-4-11(5-3-10)16(17)18/h2-5H,6-9H2,1H3,(H,13,19)
InChIKeySXQZCXHNYYVDNL-UHFFFAOYSA-N
XLogP1.54
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.54
H-Bond Donors ≤ 51
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-methyl-N-(4-nitrophenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-methyl-N-(4-nitrophenyl)piperazine-1-carbothioamide (CID 2896320) is 4-methyl-N-(4-nitrophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-methyl-N-(4-nitrophenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-methyl-N-(4-nitrophenyl)piperazine-1-carbothioamide is CN1CCN(C(=S)Nc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 4-methyl-N-(4-nitrophenyl)piperazine-1-carbothioamide?
The InChIKey is SXQZCXHNYYVDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-14-6-8-15(9-7-14)12(19)13-10-2-4-11(5-3-10)16(17)18/h2-5H,6-9H2,1H3,(H,13,19).
What are the key properties of 4-methyl-N-(4-nitrophenyl)piperazine-1-carbothioamide?
4-methyl-N-(4-nitrophenyl)piperazine-1-carbothioamide has a molecular weight of 280.35 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-nitrophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2896320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).