7,7-dimethyl-2-sulfanylidene-1,5,6,8-tetrahydroquinazoline-5-carboxylic acid

C11H14N2O2S — CID 83871344

IUPAC7,7-dimethyl-2-sulfanylidene-1,5,6,8-tetrahydroquinazoline-5-carboxylic acid
SMILESCC1(C)Cc2[nH]c(=S)ncc2C(C(=O)O)C1
InChIInChI=1S/C11H14N2O2S/c1-11(2)3-6(9(14)15)7-5-12-10(16)13-8(7)4-11/h5-6H,3-4H2,1-2H3,(H,14,15)(H,12,13,16)
InChIKeyFWJGDWWNZQFNQM-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.28
Rot. Bonds1

About 7,7-dimethyl-2-sulfanylidene-1,5,6,8-tetrahydroquinazoline-5-carboxylic acid

7,7-dimethyl-2-sulfanylidene-1,5,6,8-tetrahydroquinazoline-5-carboxylic acid (PubChem CID 83871344) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 7,7-dimethyl-2-sulfanylidene-1,5,6,8-tetrahydroquinazoline-5-carboxylic acid.

Molecular Properties

Compound Name7,7-dimethyl-2-sulfanylidene-1,5,6,8-tetrahydroquinazoline-5-carboxylic acid
PubChem CID83871344
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name7,7-dimethyl-2-sulfanylidene-1,5,6,8-tetrahydroquinazoline-5-carboxylic acid
SMILESCC1(C)Cc2[nH]c(=S)ncc2C(C(=O)O)C1
InChIInChI=1S/C11H14N2O2S/c1-11(2)3-6(9(14)15)7-5-12-10(16)13-8(7)4-11/h5-6H,3-4H2,1-2H3,(H,14,15)(H,12,13,16)
InChIKeyFWJGDWWNZQFNQM-UHFFFAOYSA-N
XLogP2.28
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 7,7-dimethyl-2-sulfanylidene-1,5,6,8-tetrahydroquinazoline-5-carboxylic acid?
The IUPAC name of 7,7-dimethyl-2-sulfanylidene-1,5,6,8-tetrahydroquinazoline-5-carboxylic acid (CID 83871344) is 7,7-dimethyl-2-sulfanylidene-1,5,6,8-tetrahydroquinazoline-5-carboxylic acid.
What is the SMILES notation for 7,7-dimethyl-2-sulfanylidene-1,5,6,8-tetrahydroquinazoline-5-carboxylic acid?
The canonical SMILES for 7,7-dimethyl-2-sulfanylidene-1,5,6,8-tetrahydroquinazoline-5-carboxylic acid is CC1(C)Cc2[nH]c(=S)ncc2C(C(=O)O)C1.
What is the InChIKey of 7,7-dimethyl-2-sulfanylidene-1,5,6,8-tetrahydroquinazoline-5-carboxylic acid?
The InChIKey is FWJGDWWNZQFNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-11(2)3-6(9(14)15)7-5-12-10(16)13-8(7)4-11/h5-6H,3-4H2,1-2H3,(H,14,15)(H,12,13,16).
What are the key properties of 7,7-dimethyl-2-sulfanylidene-1,5,6,8-tetrahydroquinazoline-5-carboxylic acid?
7,7-dimethyl-2-sulfanylidene-1,5,6,8-tetrahydroquinazoline-5-carboxylic acid has a molecular weight of 238.31 g/mol, XLogP of 2.28, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-sulfanylidene-1,5,6,8-tetrahydroquinazoline-5-carboxylic acid is sourced from PubChem (CID 83871344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).