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

C15H16ClN5O4S — CID 66522335

IUPAC5-[(5-nitro-2-piperazin-4-ium-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione chloride
SMILESO=C1NC(=S)NC(=O)C1=Cc1cc([N+](=O)[O-])ccc1N1CC[NH2+]CC1.[Cl-]
InChIInChI=1S/C15H15N5O4S.ClH/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);1H
InChIKeyIBBFYRZWECGEBJ-UHFFFAOYSA-N
MW397.84 g/mol
LogP-4.10
Rot. Bonds3

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

5-[(5-nitro-2-piperazin-4-ium-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione chloride (PubChem CID 66522335) has the molecular formula C15H16ClN5O4S and a molecular weight of 397.84 g/mol. Its IUPAC name is 5-[(5-nitro-2-piperazin-4-ium-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione chloride.

Molecular Properties

Compound Name5-[(5-nitro-2-piperazin-4-ium-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione chloride
PubChem CID66522335
Molecular FormulaC15H16ClN5O4S
Molecular Weight397.84 g/mol
Exact Mass397.06
IUPAC Name5-[(5-nitro-2-piperazin-4-ium-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione chloride
SMILESO=C1NC(=S)NC(=O)C1=Cc1cc([N+](=O)[O-])ccc1N1CC[NH2+]CC1.[Cl-]
InChIInChI=1S/C15H15N5O4S.ClH/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);1H
InChIKeyIBBFYRZWECGEBJ-UHFFFAOYSA-N
XLogP-4.10
TPSA121.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 5-4.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 66522336
(5Z)-1-(2-fluorophenyl)-5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 66522236
5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 676834
(5Z)-1-(2-methoxyphenyl)-5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 66522283
(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 66522237
(5Z)-1-(3-chlorophenyl)-5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 66522422
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
5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione
CID 4974773
(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 66522469
(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-butyl-1,3-diazinane-2,4,6-trione
CID 66522383

Frequently Asked Questions

What is the IUPAC name of 5-[(5-nitro-2-piperazin-4-ium-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione chloride?
The IUPAC name of 5-[(5-nitro-2-piperazin-4-ium-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione chloride (CID 66522335) is 5-[(5-nitro-2-piperazin-4-ium-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione chloride.
What is the SMILES notation for 5-[(5-nitro-2-piperazin-4-ium-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione chloride?
The canonical SMILES for 5-[(5-nitro-2-piperazin-4-ium-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione chloride is O=C1NC(=S)NC(=O)C1=Cc1cc([N+](=O)[O-])ccc1N1CC[NH2+]CC1.[Cl-].
What is the InChIKey of 5-[(5-nitro-2-piperazin-4-ium-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione chloride?
The InChIKey is IBBFYRZWECGEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O4S.ClH/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);1H.
What are the key properties of 5-[(5-nitro-2-piperazin-4-ium-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione chloride?
5-[(5-nitro-2-piperazin-4-ium-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione chloride has a molecular weight of 397.84 g/mol, XLogP of -4.10, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-nitro-2-piperazin-4-ium-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione chloride is sourced from PubChem (CID 66522335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).