5-nitro-1,4-dioxo-3H-phthalazine-2-carbothioamide

C9H6N4O4S — CID 11448497

IUPAC5-nitro-1,4-dioxo-3H-phthalazine-2-carbothioamide
SMILESNC(=S)n1[nH]c(=O)c2c([N+](=O)[O-])cccc2c1=O
InChIInChI=1S/C9H6N4O4S/c10-9(18)12-8(15)4-2-1-3-5(13(16)17)6(4)7(14)11-12/h1-3H,(H2,10,18)(H,11,14)
InChIKeyOMTGLKKMAOXPOC-UHFFFAOYSA-N
MW266.24 g/mol
LogP-0.31
Rot. Bonds1

About 5-nitro-1,4-dioxo-3H-phthalazine-2-carbothioamide

5-nitro-1,4-dioxo-3H-phthalazine-2-carbothioamide (PubChem CID 11448497) has the molecular formula C9H6N4O4S and a molecular weight of 266.24 g/mol. Its IUPAC name is 5-nitro-1,4-dioxo-3H-phthalazine-2-carbothioamide.

Molecular Properties

Compound Name5-nitro-1,4-dioxo-3H-phthalazine-2-carbothioamide
PubChem CID11448497
Molecular FormulaC9H6N4O4S
Molecular Weight266.24 g/mol
Exact Mass266.01
IUPAC Name5-nitro-1,4-dioxo-3H-phthalazine-2-carbothioamide
SMILESNC(=S)n1[nH]c(=O)c2c([N+](=O)[O-])cccc2c1=O
InChIInChI=1S/C9H6N4O4S/c10-9(18)12-8(15)4-2-1-3-5(13(16)17)6(4)7(14)11-12/h1-3H,(H2,10,18)(H,11,14)
InChIKeyOMTGLKKMAOXPOC-UHFFFAOYSA-N
XLogP-0.31
TPSA124.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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3-(2-hydroxy-3,4-dinitrobenzoyl)-2H-phthalazine-1,4-dione
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4-nitrophenanthrene
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5-(4-nitrophenyl)-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide
CID 3897394
4-hydroxy-8-nitro-1H-quinoxaline-2,3-dione
CID 14002040
6-bromo-10-nitro-1,4-dihydrobenzo[f]quinoxaline-2,3-dione
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1,2-bis(2-nitrophenyl)ethane-1,2-dione
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CID 71371796

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1,4-dioxo-3H-phthalazine-2-carbothioamide?
The IUPAC name of 5-nitro-1,4-dioxo-3H-phthalazine-2-carbothioamide (CID 11448497) is 5-nitro-1,4-dioxo-3H-phthalazine-2-carbothioamide.
What is the SMILES notation for 5-nitro-1,4-dioxo-3H-phthalazine-2-carbothioamide?
The canonical SMILES for 5-nitro-1,4-dioxo-3H-phthalazine-2-carbothioamide is NC(=S)n1[nH]c(=O)c2c([N+](=O)[O-])cccc2c1=O.
What is the InChIKey of 5-nitro-1,4-dioxo-3H-phthalazine-2-carbothioamide?
The InChIKey is OMTGLKKMAOXPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O4S/c10-9(18)12-8(15)4-2-1-3-5(13(16)17)6(4)7(14)11-12/h1-3H,(H2,10,18)(H,11,14).
What are the key properties of 5-nitro-1,4-dioxo-3H-phthalazine-2-carbothioamide?
5-nitro-1,4-dioxo-3H-phthalazine-2-carbothioamide has a molecular weight of 266.24 g/mol, XLogP of -0.31, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1,4-dioxo-3H-phthalazine-2-carbothioamide is sourced from PubChem (CID 11448497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).