N-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)methanethioamide

C9H7N3O2S — CID 177332502

IUPACN-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)methanethioamide
SMILESO=c1[nH][nH]c(=O)c2cc(NC=S)ccc12
InChIInChI=1S/C9H7N3O2S/c13-8-6-2-1-5(10-4-15)3-7(6)9(14)12-11-8/h1-4H,(H,10,15)(H,11,13)(H,12,14)
InChIKeyUFINFJLKPXHPFQ-UHFFFAOYSA-N
MW221.24 g/mol
LogP0.59
Rot. Bonds2

About N-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)methanethioamide

N-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)methanethioamide (PubChem CID 177332502) has the molecular formula C9H7N3O2S and a molecular weight of 221.24 g/mol. Its IUPAC name is N-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)methanethioamide.

Molecular Properties

Compound NameN-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)methanethioamide
PubChem CID177332502
Molecular FormulaC9H7N3O2S
Molecular Weight221.24 g/mol
Exact Mass221.03
IUPAC NameN-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)methanethioamide
SMILESO=c1[nH][nH]c(=O)c2cc(NC=S)ccc12
InChIInChI=1S/C9H7N3O2S/c13-8-6-2-1-5(10-4-15)3-7(6)9(14)12-11-8/h1-4H,(H,10,15)(H,11,13)(H,12,14)
InChIKeyUFINFJLKPXHPFQ-UHFFFAOYSA-N
XLogP0.59
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)methanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)methanethioamide?
The IUPAC name of N-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)methanethioamide (CID 177332502) is N-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)methanethioamide.
What is the SMILES notation for N-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)methanethioamide?
The canonical SMILES for N-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)methanethioamide is O=c1[nH][nH]c(=O)c2cc(NC=S)ccc12.
What is the InChIKey of N-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)methanethioamide?
The InChIKey is UFINFJLKPXHPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2S/c13-8-6-2-1-5(10-4-15)3-7(6)9(14)12-11-8/h1-4H,(H,10,15)(H,11,13)(H,12,14).
What are the key properties of N-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)methanethioamide?
N-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)methanethioamide has a molecular weight of 221.24 g/mol, XLogP of 0.59, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)methanethioamide is sourced from PubChem (CID 177332502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).