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

C9H7N3O2S — CID 10104913

IUPAC1,4-dioxo-3H-phthalazine-2-carbothioamide
SMILESNC(=S)n1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C9H7N3O2S/c10-9(15)12-8(14)6-4-2-1-3-5(6)7(13)11-12/h1-4H,(H2,10,15)(H,11,13)
InChIKeyIAXYECDBYDRNIO-UHFFFAOYSA-N
MW221.24 g/mol
LogP-0.22
Rot. Bonds

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

1,4-dioxo-3H-phthalazine-2-carbothioamide (PubChem CID 10104913) has the molecular formula C9H7N3O2S and a molecular weight of 221.24 g/mol. Its IUPAC name is 1,4-dioxo-3H-phthalazine-2-carbothioamide.

Molecular Properties

Compound Name1,4-dioxo-3H-phthalazine-2-carbothioamide
PubChem CID10104913
Molecular FormulaC9H7N3O2S
Molecular Weight221.24 g/mol
Exact Mass221.03
IUPAC Name1,4-dioxo-3H-phthalazine-2-carbothioamide
SMILESNC(=S)n1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C9H7N3O2S/c10-9(15)12-8(14)6-4-2-1-3-5(6)7(13)11-12/h1-4H,(H2,10,15)(H,11,13)
InChIKeyIAXYECDBYDRNIO-UHFFFAOYSA-N
XLogP-0.22
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluorobenzoyl)-2H-phthalazine-1,4-dione
CID 15709215
5,8-difluoro-1,4-dioxo-3H-phthalazine-2-carbothioamide
CID 11402635
ethane;3-methyl-2H-phthalazine-1,4-dione
CID 162182328
3-tert-butyl-2H-phthalazine-1,4-dione
CID 1233995
3-(1,4-dioxo-3H-phthalazin-2-yl)propanoic acid
CID 931527
3-(2-iodophenyl)-2H-phthalazine-1,4-dione
CID 632478
thiourea;triphenylene
CID 134360806
3-(2-hydroxy-3,4-dinitrobenzoyl)-2H-phthalazine-1,4-dione
CID 175683936
3-(3,5-dimethylphenyl)-2H-phthalazine-1,4-dione
CID 166188406
4-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzamide
CID 18162052
2-propanoyl-1H-indazol-3-one
CID 14947978
ethyl 4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxobutanoate
CID 63898896

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxo-3H-phthalazine-2-carbothioamide?
The IUPAC name of 1,4-dioxo-3H-phthalazine-2-carbothioamide (CID 10104913) is 1,4-dioxo-3H-phthalazine-2-carbothioamide.
What is the SMILES notation for 1,4-dioxo-3H-phthalazine-2-carbothioamide?
The canonical SMILES for 1,4-dioxo-3H-phthalazine-2-carbothioamide is NC(=S)n1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of 1,4-dioxo-3H-phthalazine-2-carbothioamide?
The InChIKey is IAXYECDBYDRNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2S/c10-9(15)12-8(14)6-4-2-1-3-5(6)7(13)11-12/h1-4H,(H2,10,15)(H,11,13).
What are the key properties of 1,4-dioxo-3H-phthalazine-2-carbothioamide?
1,4-dioxo-3H-phthalazine-2-carbothioamide has a molecular weight of 221.24 g/mol, XLogP of -0.22, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxo-3H-phthalazine-2-carbothioamide is sourced from PubChem (CID 10104913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).