N-ethyl-4-oxo-3H-phthalazine-1-carbothioamide;hydrobromide

C11H12BrN3OS — CID 90482849

IUPACN-ethyl-4-oxo-3H-phthalazine-1-carbothioamide;hydrobromide
SMILESBr.CCNC(=S)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C11H11N3OS.BrH/c1-2-12-11(16)9-7-5-3-4-6-8(7)10(15)14-13-9;/h3-6H,2H2,1H3,(H,12,16)(H,14,15);1H
InChIKeyVTNLRQMFPZPJCZ-UHFFFAOYSA-N
MW314.21 g/mol
LogP1.79
Rot. Bonds2

About N-ethyl-4-oxo-3H-phthalazine-1-carbothioamide;hydrobromide

N-ethyl-4-oxo-3H-phthalazine-1-carbothioamide;hydrobromide (PubChem CID 90482849) has the molecular formula C11H12BrN3OS and a molecular weight of 314.21 g/mol. Its IUPAC name is N-ethyl-4-oxo-3H-phthalazine-1-carbothioamide;hydrobromide.

Molecular Properties

Compound NameN-ethyl-4-oxo-3H-phthalazine-1-carbothioamide;hydrobromide
PubChem CID90482849
Molecular FormulaC11H12BrN3OS
Molecular Weight314.21 g/mol
Exact Mass312.99
IUPAC NameN-ethyl-4-oxo-3H-phthalazine-1-carbothioamide;hydrobromide
SMILESBr.CCNC(=S)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C11H11N3OS.BrH/c1-2-12-11(16)9-7-5-3-4-6-8(7)10(15)14-13-9;/h3-6H,2H2,1H3,(H,12,16)(H,14,15);1H
InChIKeyVTNLRQMFPZPJCZ-UHFFFAOYSA-N
XLogP1.79
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 32567639
N-[(2R)-2-hydroxypropyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 83031398
N-(2-amino-2-ethylbutyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 119643507
N-butan-2-yl-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
CID 43583066
(2S)-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoic acid
CID 107564057
4-oxo-N-[(2R)-2-phenylbutyl]-3H-phthalazine-1-carboxamide
CID 9406737
N-butyl-N-ethyl-4-oxo-3H-phthalazine-1-carboxamide
CID 5220186
N-(4-ethylphenyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 756039
4-oxo-N-[(2R)-2-phenylpropyl]-3H-phthalazine-1-carboxamide
CID 9070861
N'-(2-methylbutanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide
CID 134012030
N-ethyl-N-(2-hydroxy-2-methylpropyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 79377425
N-[2-(methylsulfamoyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 102685137

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-oxo-3H-phthalazine-1-carbothioamide;hydrobromide?
The IUPAC name of N-ethyl-4-oxo-3H-phthalazine-1-carbothioamide;hydrobromide (CID 90482849) is N-ethyl-4-oxo-3H-phthalazine-1-carbothioamide;hydrobromide.
What is the SMILES notation for N-ethyl-4-oxo-3H-phthalazine-1-carbothioamide;hydrobromide?
The canonical SMILES for N-ethyl-4-oxo-3H-phthalazine-1-carbothioamide;hydrobromide is Br.CCNC(=S)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-ethyl-4-oxo-3H-phthalazine-1-carbothioamide;hydrobromide?
The InChIKey is VTNLRQMFPZPJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS.BrH/c1-2-12-11(16)9-7-5-3-4-6-8(7)10(15)14-13-9;/h3-6H,2H2,1H3,(H,12,16)(H,14,15);1H.
What are the key properties of N-ethyl-4-oxo-3H-phthalazine-1-carbothioamide;hydrobromide?
N-ethyl-4-oxo-3H-phthalazine-1-carbothioamide;hydrobromide has a molecular weight of 314.21 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-oxo-3H-phthalazine-1-carbothioamide;hydrobromide is sourced from PubChem (CID 90482849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).