5,8-difluoro-1,4-dioxo-3H-phthalazine-2-carbothioamide

C9H5F2N3O2S — CID 11402635

IUPAC5,8-difluoro-1,4-dioxo-3H-phthalazine-2-carbothioamide
SMILESNC(=S)n1[nH]c(=O)c2c(F)ccc(F)c2c1=O
InChIInChI=1S/C9H5F2N3O2S/c10-3-1-2-4(11)6-5(3)7(15)13-14(8(6)16)9(12)17/h1-2H,(H2,12,17)(H,13,15)
InChIKeyUEJCXXRGGCZORG-UHFFFAOYSA-N
MW257.22 g/mol
LogP0.06
Rot. Bonds

About 5,8-difluoro-1,4-dioxo-3H-phthalazine-2-carbothioamide

5,8-difluoro-1,4-dioxo-3H-phthalazine-2-carbothioamide (PubChem CID 11402635) has the molecular formula C9H5F2N3O2S and a molecular weight of 257.22 g/mol. Its IUPAC name is 5,8-difluoro-1,4-dioxo-3H-phthalazine-2-carbothioamide.

Molecular Properties

Compound Name5,8-difluoro-1,4-dioxo-3H-phthalazine-2-carbothioamide
PubChem CID11402635
Molecular FormulaC9H5F2N3O2S
Molecular Weight257.22 g/mol
Exact Mass257.01
IUPAC Name5,8-difluoro-1,4-dioxo-3H-phthalazine-2-carbothioamide
SMILESNC(=S)n1[nH]c(=O)c2c(F)ccc(F)c2c1=O
InChIInChI=1S/C9H5F2N3O2S/c10-3-1-2-4(11)6-5(3)7(15)13-14(8(6)16)9(12)17/h1-2H,(H2,12,17)(H,13,15)
InChIKeyUEJCXXRGGCZORG-UHFFFAOYSA-N
XLogP0.06
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-1,4-dioxo-3H-phthalazine-2-carbothioamide?
The IUPAC name of 5,8-difluoro-1,4-dioxo-3H-phthalazine-2-carbothioamide (CID 11402635) is 5,8-difluoro-1,4-dioxo-3H-phthalazine-2-carbothioamide.
What is the SMILES notation for 5,8-difluoro-1,4-dioxo-3H-phthalazine-2-carbothioamide?
The canonical SMILES for 5,8-difluoro-1,4-dioxo-3H-phthalazine-2-carbothioamide is NC(=S)n1[nH]c(=O)c2c(F)ccc(F)c2c1=O.
What is the InChIKey of 5,8-difluoro-1,4-dioxo-3H-phthalazine-2-carbothioamide?
The InChIKey is UEJCXXRGGCZORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2N3O2S/c10-3-1-2-4(11)6-5(3)7(15)13-14(8(6)16)9(12)17/h1-2H,(H2,12,17)(H,13,15).
What are the key properties of 5,8-difluoro-1,4-dioxo-3H-phthalazine-2-carbothioamide?
5,8-difluoro-1,4-dioxo-3H-phthalazine-2-carbothioamide has a molecular weight of 257.22 g/mol, XLogP of 0.06, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-difluoro-1,4-dioxo-3H-phthalazine-2-carbothioamide is sourced from PubChem (CID 11402635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).