5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C15H15N5O4S — CID 66522336

IUPAC5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1cc([N+](=O)[O-])ccc1N1CCNCC1
InChIInChI=1S/C15H15N5O4S/c21-13-11(14(22)18-15(25)17-13)8-9-7-10(20(23)24)1-2-12(9)19-5-3-16-4-6-19/h1-2,7-8,16H,3-6H2,(H2,17,18,21,22,25)
InChIKeyJZOSINKDUUPXIR-UHFFFAOYSA-N
MW361.38 g/mol
LogP-0.08
Rot. Bonds3

About 5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 66522336) has the molecular formula C15H15N5O4S and a molecular weight of 361.38 g/mol. Its IUPAC name is 5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID66522336
Molecular FormulaC15H15N5O4S
Molecular Weight361.38 g/mol
Exact Mass361.08
IUPAC Name5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1cc([N+](=O)[O-])ccc1N1CCNCC1
InChIInChI=1S/C15H15N5O4S/c21-13-11(14(22)18-15(25)17-13)8-9-7-10(20(23)24)1-2-12(9)19-5-3-16-4-6-19/h1-2,7-8,16H,3-6H2,(H2,17,18,21,22,25)
InChIKeyJZOSINKDUUPXIR-UHFFFAOYSA-N
XLogP-0.08
TPSA116.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

5-[(5-nitro-2-piperazin-4-ium-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione chloride
CID 66522335
(5Z)-1-(2-fluorophenyl)-5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 66522236
(5Z)-1-(2-methoxyphenyl)-5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 66522283
(5Z)-1-(3-chlorophenyl)-5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 66522422
5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 676834
(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 66522237
1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperazine
CID 56737324
5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2852250
2-(azetidin-1-yl)-5-nitrobenzaldehyde
CID 130156798
(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(5-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 66522234
1-(2-tert-butyl-4-nitrophenyl)piperazine
CID 139271864
5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione
CID 4974773

Frequently Asked Questions

What is the IUPAC name of 5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 66522336) is 5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1cc([N+](=O)[O-])ccc1N1CCNCC1.
What is the InChIKey of 5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is JZOSINKDUUPXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O4S/c21-13-11(14(22)18-15(25)17-13)8-9-7-10(20(23)24)1-2-12(9)19-5-3-16-4-6-19/h1-2,7-8,16H,3-6H2,(H2,17,18,21,22,25).
What are the key properties of 5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 361.38 g/mol, XLogP of -0.08, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 66522336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).