[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate

C17H22N4O3S2 — CID 9033152

IUPAC[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H22N4O3S2/c22-16(13-26-17(25)20-7-1-2-8-20)19-11-9-18(10-12-19)14-3-5-15(6-4-14)21(23)24/h3-6H,1-2,7-13H2
InChIKeyYXJKDOBEUANANI-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.36
Rot. Bonds4

About [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 9033152) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID9033152
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC Name[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H22N4O3S2/c22-16(13-26-17(25)20-7-1-2-8-20)19-11-9-18(10-12-19)14-3-5-15(6-4-14)21(23)24/h3-6H,1-2,7-13H2
InChIKeyYXJKDOBEUANANI-UHFFFAOYSA-N
XLogP2.36
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]sulfanylpropan-1-one
CID 4166020
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 9081888
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 52724306
2-benzylsulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 3920924
4-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 79203278
2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]propanedioic acid
CID 68508509
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-nitrophenyl)sulfanylethanone
CID 9161002
2-(2-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 5042331
N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide
CID 3463932
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 2452057
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] pyrrolidine-1-carbodithioate
CID 60599399

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 9033152) is [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate is O=C(CSC(=S)N1CCCC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is YXJKDOBEUANANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c22-16(13-26-17(25)20-7-1-2-8-20)19-11-9-18(10-12-19)14-3-5-15(6-4-14)21(23)24/h3-6H,1-2,7-13H2.
What are the key properties of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 394.52 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 9033152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).