4-amino-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazoline-6-carboxylic acid

C9H11N3O2S — CID 83871952

IUPAC4-amino-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazoline-6-carboxylic acid
SMILESNc1nc(=S)[nH]c2c1CC(C(=O)O)CC2
InChIInChI=1S/C9H11N3O2S/c10-7-5-3-4(8(13)14)1-2-6(5)11-9(15)12-7/h4H,1-3H2,(H,13,14)(H3,10,11,12,15)
InChIKeyXHUQJAKMNOZMNT-UHFFFAOYSA-N
MW225.27 g/mol
LogP0.91
Rot. Bonds1

About 4-amino-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazoline-6-carboxylic acid

4-amino-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazoline-6-carboxylic acid (PubChem CID 83871952) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is 4-amino-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazoline-6-carboxylic acid.

Molecular Properties

Compound Name4-amino-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazoline-6-carboxylic acid
PubChem CID83871952
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Name4-amino-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazoline-6-carboxylic acid
SMILESNc1nc(=S)[nH]c2c1CC(C(=O)O)CC2
InChIInChI=1S/C9H11N3O2S/c10-7-5-3-4(8(13)14)1-2-6(5)11-9(15)12-7/h4H,1-3H2,(H,13,14)(H3,10,11,12,15)
InChIKeyXHUQJAKMNOZMNT-UHFFFAOYSA-N
XLogP0.91
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 50.91
H-Bond Donors ≤ 53
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 4-amino-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazoline-6-carboxylic acid?
The IUPAC name of 4-amino-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazoline-6-carboxylic acid (CID 83871952) is 4-amino-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazoline-6-carboxylic acid.
What is the SMILES notation for 4-amino-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazoline-6-carboxylic acid?
The canonical SMILES for 4-amino-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazoline-6-carboxylic acid is Nc1nc(=S)[nH]c2c1CC(C(=O)O)CC2.
What is the InChIKey of 4-amino-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazoline-6-carboxylic acid?
The InChIKey is XHUQJAKMNOZMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S/c10-7-5-3-4(8(13)14)1-2-6(5)11-9(15)12-7/h4H,1-3H2,(H,13,14)(H3,10,11,12,15).
What are the key properties of 4-amino-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazoline-6-carboxylic acid?
4-amino-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazoline-6-carboxylic acid has a molecular weight of 225.27 g/mol, XLogP of 0.91, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazoline-6-carboxylic acid is sourced from PubChem (CID 83871952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).