(4-ethylpiperazin-1-yl)-(4-nitrophenyl)methanethione

C13H17N3O2S — CID 2192456

IUPAC(4-ethylpiperazin-1-yl)-(4-nitrophenyl)methanethione
SMILESCCN1CCN(C(=S)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C13H17N3O2S/c1-2-14-7-9-15(10-8-14)13(19)11-3-5-12(6-4-11)16(17)18/h3-6H,2,7-10H2,1H3
InChIKeyOBXBYWMIZVRLAE-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.91
Rot. Bonds3

About (4-ethylpiperazin-1-yl)-(4-nitrophenyl)methanethione

(4-ethylpiperazin-1-yl)-(4-nitrophenyl)methanethione (PubChem CID 2192456) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-(4-nitrophenyl)methanethione.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-(4-nitrophenyl)methanethione
PubChem CID2192456
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name(4-ethylpiperazin-1-yl)-(4-nitrophenyl)methanethione
SMILESCCN1CCN(C(=S)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C13H17N3O2S/c1-2-14-7-9-15(10-8-14)13(19)11-3-5-12(6-4-11)16(17)18/h3-6H,2,7-10H2,1H3
InChIKeyOBXBYWMIZVRLAE-UHFFFAOYSA-N
XLogP1.91
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.91
H-Bond Donors ≤ 50
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

Phenylpropylamine derivative 3
CID 46212857
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CID 5375781
LY 97241
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CID 10536901
(2R)-2-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 23635021
2-Methyl-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine
CID 60509567
(4-Nitrophenyl)-pyrrolidin-1-ylmethanethione
CID 831466
1-(Methylsulfonyl)-4-(4-nitrobenzyl)piperazine
CID 787153
N,N,N-Trimethyl-2-(4-nitrophenyl)prop-2-en-1-aminium iodide
CID 15294225
(4-Nitrobenzyl)trimethylammonium chloride
CID 16211872
(2S)-2-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 44456366
1-[(3-Nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine
CID 947372

Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-(4-nitrophenyl)methanethione?
The IUPAC name of (4-ethylpiperazin-1-yl)-(4-nitrophenyl)methanethione (CID 2192456) is (4-ethylpiperazin-1-yl)-(4-nitrophenyl)methanethione.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-(4-nitrophenyl)methanethione?
The canonical SMILES for (4-ethylpiperazin-1-yl)-(4-nitrophenyl)methanethione is CCN1CCN(C(=S)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-(4-nitrophenyl)methanethione?
The InChIKey is OBXBYWMIZVRLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-2-14-7-9-15(10-8-14)13(19)11-3-5-12(6-4-11)16(17)18/h3-6H,2,7-10H2,1H3.
What are the key properties of (4-ethylpiperazin-1-yl)-(4-nitrophenyl)methanethione?
(4-ethylpiperazin-1-yl)-(4-nitrophenyl)methanethione has a molecular weight of 279.37 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-(4-nitrophenyl)methanethione is sourced from PubChem (CID 2192456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).