(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamodithioic acid

C9H7N3O2S2 — CID 102281368

IUPAC(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamodithioic acid
SMILESO=c1[nH][nH]c(=O)c2c(NC(=S)S)cccc12
InChIInChI=1S/C9H7N3O2S2/c13-7-4-2-1-3-5(10-9(15)16)6(4)8(14)12-11-7/h1-3H,(H,11,13)(H,12,14)(H2,10,15,16)
InChIKeyPCLGVIIHDNOUQK-UHFFFAOYSA-N
MW253.31 g/mol
LogP0.84
Rot. Bonds1

About (1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamodithioic acid

(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamodithioic acid (PubChem CID 102281368) has the molecular formula C9H7N3O2S2 and a molecular weight of 253.31 g/mol. Its IUPAC name is (1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamodithioic acid.

Molecular Properties

Compound Name(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamodithioic acid
PubChem CID102281368
Molecular FormulaC9H7N3O2S2
Molecular Weight253.31 g/mol
Exact Mass253.00
IUPAC Name(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamodithioic acid
SMILESO=c1[nH][nH]c(=O)c2c(NC(=S)S)cccc12
InChIInChI=1S/C9H7N3O2S2/c13-7-4-2-1-3-5(10-9(15)16)6(4)8(14)12-11-7/h1-3H,(H,11,13)(H,12,14)(H2,10,15,16)
InChIKeyPCLGVIIHDNOUQK-UHFFFAOYSA-N
XLogP0.84
TPSA77.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-(bromoamino)-2,3-dihydrophthalazine-1,4-dione
CID 11586922
5-(hydroxymethylamino)-2,3-dihydrophthalazine-1,4-dione
CID 11521306
1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-naphthalen-1-ylurea
CID 27190754
propan-2-yl N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamate
CID 116653958
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-2-(methylamino)propanamide
CID 62639645
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-oxobutanamide
CID 21449705
4-chloro-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)butanamide
CID 60651857
4-amino-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)butanamide
CID 24709508
1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-propylurea
CID 110749128
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107020639
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-2,3,4-trifluorobenzamide
CID 110734426
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-2-(4-fluorophenoxy)acetamide
CID 110734458

Frequently Asked Questions

What is the IUPAC name of (1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamodithioic acid?
The IUPAC name of (1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamodithioic acid (CID 102281368) is (1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamodithioic acid.
What is the SMILES notation for (1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamodithioic acid?
The canonical SMILES for (1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamodithioic acid is O=c1[nH][nH]c(=O)c2c(NC(=S)S)cccc12.
What is the InChIKey of (1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamodithioic acid?
The InChIKey is PCLGVIIHDNOUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2S2/c13-7-4-2-1-3-5(10-9(15)16)6(4)8(14)12-11-7/h1-3H,(H,11,13)(H,12,14)(H2,10,15,16).
What are the key properties of (1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamodithioic acid?
(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamodithioic acid has a molecular weight of 253.31 g/mol, XLogP of 0.84, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamodithioic acid is sourced from PubChem (CID 102281368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).