4-(2-methylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one

C15H16N2OS — CID 4589025

IUPAC4-(2-methylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
SMILESCc1ccccc1C1NC(=S)NC2=C1C(=O)CCC2
InChIInChI=1S/C15H16N2OS/c1-9-5-2-3-6-10(9)14-13-11(16-15(19)17-14)7-4-8-12(13)18/h2-3,5-6,14H,4,7-8H2,1H3,(H2,16,17,19)
InChIKeyCMARILCJUOSUMY-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.52
Rot. Bonds1

About 4-(2-methylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one

4-(2-methylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one (PubChem CID 4589025) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 4-(2-methylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one.

Molecular Properties

Compound Name4-(2-methylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
PubChem CID4589025
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name4-(2-methylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
SMILESCc1ccccc1C1NC(=S)NC2=C1C(=O)CCC2
InChIInChI=1S/C15H16N2OS/c1-9-5-2-3-6-10(9)14-13-11(16-15(19)17-14)7-4-8-12(13)18/h2-3,5-6,14H,4,7-8H2,1H3,(H2,16,17,19)
InChIKeyCMARILCJUOSUMY-UHFFFAOYSA-N
XLogP2.52
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2-methylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The IUPAC name of 4-(2-methylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one (CID 4589025) is 4-(2-methylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one.
What is the SMILES notation for 4-(2-methylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The canonical SMILES for 4-(2-methylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one is Cc1ccccc1C1NC(=S)NC2=C1C(=O)CCC2.
What is the InChIKey of 4-(2-methylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The InChIKey is CMARILCJUOSUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-9-5-2-3-6-10(9)14-13-11(16-15(19)17-14)7-4-8-12(13)18/h2-3,5-6,14H,4,7-8H2,1H3,(H2,16,17,19).
What are the key properties of 4-(2-methylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
4-(2-methylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one has a molecular weight of 272.37 g/mol, XLogP of 2.52, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one is sourced from PubChem (CID 4589025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).