2-amino-3H-quinazolin-4-one;methanedithioic acid

C9H9N3OS2 — CID 175778802

IUPAC2-amino-3H-quinazolin-4-one;methanedithioic acid
SMILESNc1nc2ccccc2c(=O)[nH]1.S=CS
InChIInChI=1S/C8H7N3O.CH2S2/c9-8-10-6-4-2-1-3-5(6)7(12)11-8;2-1-3/h1-4H,(H3,9,10,11,12);1H,(H,2,3)
InChIKeyKENRTYNNQCEYRQ-UHFFFAOYSA-N
MW239.33 g/mol
LogP1.38
Rot. Bonds

About 2-amino-3H-quinazolin-4-one;methanedithioic acid

2-amino-3H-quinazolin-4-one;methanedithioic acid (PubChem CID 175778802) has the molecular formula C9H9N3OS2 and a molecular weight of 239.33 g/mol. Its IUPAC name is 2-amino-3H-quinazolin-4-one;methanedithioic acid.

Molecular Properties

Compound Name2-amino-3H-quinazolin-4-one;methanedithioic acid
PubChem CID175778802
Molecular FormulaC9H9N3OS2
Molecular Weight239.33 g/mol
Exact Mass239.02
IUPAC Name2-amino-3H-quinazolin-4-one;methanedithioic acid
SMILESNc1nc2ccccc2c(=O)[nH]1.S=CS
InChIInChI=1S/C8H7N3O.CH2S2/c9-8-10-6-4-2-1-3-5(6)7(12)11-8;2-1-3/h1-4H,(H3,9,10,11,12);1H,(H,2,3)
InChIKeyKENRTYNNQCEYRQ-UHFFFAOYSA-N
XLogP1.38
TPSA71.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.33
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3H-quinazolin-4-one;methanedithioic acid?
The IUPAC name of 2-amino-3H-quinazolin-4-one;methanedithioic acid (CID 175778802) is 2-amino-3H-quinazolin-4-one;methanedithioic acid.
What is the SMILES notation for 2-amino-3H-quinazolin-4-one;methanedithioic acid?
The canonical SMILES for 2-amino-3H-quinazolin-4-one;methanedithioic acid is Nc1nc2ccccc2c(=O)[nH]1.S=CS.
What is the InChIKey of 2-amino-3H-quinazolin-4-one;methanedithioic acid?
The InChIKey is KENRTYNNQCEYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O.CH2S2/c9-8-10-6-4-2-1-3-5(6)7(12)11-8;2-1-3/h1-4H,(H3,9,10,11,12);1H,(H,2,3).
What are the key properties of 2-amino-3H-quinazolin-4-one;methanedithioic acid?
2-amino-3H-quinazolin-4-one;methanedithioic acid has a molecular weight of 239.33 g/mol, XLogP of 1.38, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3H-quinazolin-4-one;methanedithioic acid is sourced from PubChem (CID 175778802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).