4-acetyl-N-(2-chloro-5-nitrophenyl)piperazine-1-carbothioamide

C13H15ClN4O3S — CID 7942298

IUPAC4-acetyl-N-(2-chloro-5-nitrophenyl)piperazine-1-carbothioamide
SMILESCC(=O)N1CCN(C(=S)Nc2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C13H15ClN4O3S/c1-9(19)16-4-6-17(7-5-16)13(22)15-12-8-10(18(20)21)2-3-11(12)14/h2-3,8H,4-7H2,1H3,(H,15,22)
InChIKeyODELSWKCODFGIA-UHFFFAOYSA-N
MW342.81 g/mol
LogP2.11
Rot. Bonds2

About 4-acetyl-N-(2-chloro-5-nitrophenyl)piperazine-1-carbothioamide

4-acetyl-N-(2-chloro-5-nitrophenyl)piperazine-1-carbothioamide (PubChem CID 7942298) has the molecular formula C13H15ClN4O3S and a molecular weight of 342.81 g/mol. Its IUPAC name is 4-acetyl-N-(2-chloro-5-nitrophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-acetyl-N-(2-chloro-5-nitrophenyl)piperazine-1-carbothioamide
PubChem CID7942298
Molecular FormulaC13H15ClN4O3S
Molecular Weight342.81 g/mol
Exact Mass342.06
IUPAC Name4-acetyl-N-(2-chloro-5-nitrophenyl)piperazine-1-carbothioamide
SMILESCC(=O)N1CCN(C(=S)Nc2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C13H15ClN4O3S/c1-9(19)16-4-6-17(7-5-16)13(22)15-12-8-10(18(20)21)2-3-11(12)14/h2-3,8H,4-7H2,1H3,(H,15,22)
InChIKeyODELSWKCODFGIA-UHFFFAOYSA-N
XLogP2.11
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.81
LogP ≤ 52.11
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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Related Compounds

N-(2-chloro-5-nitrophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
CID 8618191
(4aR,8aR)-N-(2-chloro-5-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8724726
(3R)-N-(2-chloro-5-nitrophenyl)-3-methylpiperidine-1-carbothioamide
CID 8657757
N-(2-chloro-5-nitrophenyl)-4-(5-formylthiophen-2-yl)piperazine-1-carbothioamide
CID 8697089
N-(2-chloro-5-nitrophenyl)-4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-4-ium-1-carbothioamide
CID 2123391
1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea
CID 7942937
N-(2-chloro-5-nitrophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide
CID 9284447
N-(2-chloro-5-nitrophenyl)-3-(trifluoromethyl)piperidine-1-carbothioamide
CID 4838793
(3S)-N-(2-chloro-5-nitrophenyl)-3-(trifluoromethyl)piperidine-1-carbothioamide
CID 2459545
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
N-(2-chloro-5-nitrophenyl)-2,3-dihydroindole-1-carbothioamide
CID 7942829
(1S)-N-(2-chloro-5-nitrophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 8771119

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(2-chloro-5-nitrophenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-acetyl-N-(2-chloro-5-nitrophenyl)piperazine-1-carbothioamide (CID 7942298) is 4-acetyl-N-(2-chloro-5-nitrophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-acetyl-N-(2-chloro-5-nitrophenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-acetyl-N-(2-chloro-5-nitrophenyl)piperazine-1-carbothioamide is CC(=O)N1CCN(C(=S)Nc2cc([N+](=O)[O-])ccc2Cl)CC1.
What is the InChIKey of 4-acetyl-N-(2-chloro-5-nitrophenyl)piperazine-1-carbothioamide?
The InChIKey is ODELSWKCODFGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O3S/c1-9(19)16-4-6-17(7-5-16)13(22)15-12-8-10(18(20)21)2-3-11(12)14/h2-3,8H,4-7H2,1H3,(H,15,22).
What are the key properties of 4-acetyl-N-(2-chloro-5-nitrophenyl)piperazine-1-carbothioamide?
4-acetyl-N-(2-chloro-5-nitrophenyl)piperazine-1-carbothioamide has a molecular weight of 342.81 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(2-chloro-5-nitrophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 7942298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).