N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]acetamide

C13H16N4O3S — CID 17099339

IUPACN-[4-(4-nitrophenyl)piperazine-1-carbothioyl]acetamide
SMILESCC(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C13H16N4O3S/c1-10(18)14-13(21)16-8-6-15(7-9-16)11-2-4-12(5-3-11)17(19)20/h2-5H,6-9H2,1H3,(H,14,18,21)
InChIKeyOCWQAOSFRVNBQO-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.14
Rot. Bonds2

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

N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]acetamide (PubChem CID 17099339) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-nitrophenyl)piperazine-1-carbothioyl]acetamide
PubChem CID17099339
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC NameN-[4-(4-nitrophenyl)piperazine-1-carbothioyl]acetamide
SMILESCC(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C13H16N4O3S/c1-10(18)14-13(21)16-8-6-15(7-9-16)11-2-4-12(5-3-11)17(19)20/h2-5H,6-9H2,1H3,(H,14,18,21)
InChIKeyOCWQAOSFRVNBQO-UHFFFAOYSA-N
XLogP1.14
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.14
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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Related Compounds

N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide
CID 3463932
2-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2906400
N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]acetamide
CID 5104311
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]but-2-en-1-one
CID 9161129
4-(4-chlorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide
CID 17299706
(4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 58993930
N-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide
CID 2957852
2-amino-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 61265070
N-(4-methylpiperazine-1-carbothioyl)-4-nitrobenzamide
CID 4922670
4-(4-nitrophenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide
CID 4770827
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]acetamide?
The IUPAC name of N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]acetamide (CID 17099339) is N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]acetamide.
What is the SMILES notation for N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]acetamide?
The canonical SMILES for N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]acetamide is CC(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]acetamide?
The InChIKey is OCWQAOSFRVNBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-10(18)14-13(21)16-8-6-15(7-9-16)11-2-4-12(5-3-11)17(19)20/h2-5H,6-9H2,1H3,(H,14,18,21).
What are the key properties of N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]acetamide?
N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]acetamide has a molecular weight of 308.36 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]acetamide is sourced from PubChem (CID 17099339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).