(2-formyl-4-nitrophenyl) 4-benzylpiperazine-1-carbodithioate

C19H19N3O3S2 — CID 23102267

IUPAC(2-formyl-4-nitrophenyl) 4-benzylpiperazine-1-carbodithioate
SMILESO=Cc1cc([N+](=O)[O-])ccc1SC(=S)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H19N3O3S2/c23-14-16-12-17(22(24)25)6-7-18(16)27-19(26)21-10-8-20(9-11-21)13-15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2
InChIKeyQSPRHSDHPFJWQU-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.60
Rot. Bonds5

About (2-formyl-4-nitrophenyl) 4-benzylpiperazine-1-carbodithioate

(2-formyl-4-nitrophenyl) 4-benzylpiperazine-1-carbodithioate (PubChem CID 23102267) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is (2-formyl-4-nitrophenyl) 4-benzylpiperazine-1-carbodithioate.

Molecular Properties

Compound Name(2-formyl-4-nitrophenyl) 4-benzylpiperazine-1-carbodithioate
PubChem CID23102267
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC Name(2-formyl-4-nitrophenyl) 4-benzylpiperazine-1-carbodithioate
SMILESO=Cc1cc([N+](=O)[O-])ccc1SC(=S)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H19N3O3S2/c23-14-16-12-17(22(24)25)6-7-18(16)27-19(26)21-10-8-20(9-11-21)13-15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2
InChIKeyQSPRHSDHPFJWQU-UHFFFAOYSA-N
XLogP3.60
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

(E)-N-(4-benzylpiperazin-1-yl)-1-(2-chloro-5-nitrophenyl)methanimine
CID 6879178
1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 874059
(2,4-dinitrophenyl) pyrrolidine-1-carbodithioate
CID 9112818
1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 1371458
2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-nitrophenol
CID 135595401
2-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 2877382
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-nitro-N-propan-2-ylbenzamide
CID 4028673
1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
CID 17366338
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-nitrobenzamide
CID 7964592
1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516
N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine
CID 781474

Frequently Asked Questions

What is the IUPAC name of (2-formyl-4-nitrophenyl) 4-benzylpiperazine-1-carbodithioate?
The IUPAC name of (2-formyl-4-nitrophenyl) 4-benzylpiperazine-1-carbodithioate (CID 23102267) is (2-formyl-4-nitrophenyl) 4-benzylpiperazine-1-carbodithioate.
What is the SMILES notation for (2-formyl-4-nitrophenyl) 4-benzylpiperazine-1-carbodithioate?
The canonical SMILES for (2-formyl-4-nitrophenyl) 4-benzylpiperazine-1-carbodithioate is O=Cc1cc([N+](=O)[O-])ccc1SC(=S)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2-formyl-4-nitrophenyl) 4-benzylpiperazine-1-carbodithioate?
The InChIKey is QSPRHSDHPFJWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c23-14-16-12-17(22(24)25)6-7-18(16)27-19(26)21-10-8-20(9-11-21)13-15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2.
What are the key properties of (2-formyl-4-nitrophenyl) 4-benzylpiperazine-1-carbodithioate?
(2-formyl-4-nitrophenyl) 4-benzylpiperazine-1-carbodithioate has a molecular weight of 401.51 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formyl-4-nitrophenyl) 4-benzylpiperazine-1-carbodithioate is sourced from PubChem (CID 23102267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).