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

C15H16N2OS — CID 4180738

IUPAC4-(4-methylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
SMILESCc1ccc(C2NC(=S)NC3=C2C(=O)CCC3)cc1
InChIInChI=1S/C15H16N2OS/c1-9-5-7-10(8-6-9)14-13-11(16-15(19)17-14)3-2-4-12(13)18/h5-8,14H,2-4H2,1H3,(H2,16,17,19)
InChIKeyCANZUVXXBXWVHC-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.52
Rot. Bonds1

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

4-(4-methylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one (PubChem CID 4180738) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one.

Molecular Properties

Compound Name4-(4-methylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
PubChem CID4180738
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name4-(4-methylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
SMILESCc1ccc(C2NC(=S)NC3=C2C(=O)CCC3)cc1
InChIInChI=1S/C15H16N2OS/c1-9-5-7-10(8-6-9)14-13-11(16-15(19)17-14)3-2-4-12(13)18/h5-8,14H,2-4H2,1H3,(H2,16,17,19)
InChIKeyCANZUVXXBXWVHC-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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Related Compounds

1-(6-Methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethanone
CID 2830908
6-[(4-Methylphenyl)methyl]-2-sulfanylidene-1H,2H,3H,4H,5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-4-one
CID 2150403
1,2,3,4,5,6,7,8-Octahydro-4-phenylquinazoline-2,5-dione
CID 4566093
7,7-dimethyl-4-(2-methylphenyl)-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
CID 4149141
(4-Ethyl-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)(phenyl)methanone
CID 3347949
6-(1-phenylethyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-4(1H)-one
CID 16194037
1,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-2,5(1H,3H)-dione
CID 4157867
4-(4-isopropylphenyl)-2-thioxo-2,3,4,6,7,8-hexahydroquinazolin-5(1H)-one
CID 4255999
4-phenyl-2-thioxo-1,2,3,4,7,8-hexahydroquinazolin-5(6H)-one
CID 4605327
7,7-dimethyl-4-(4-methylphenyl)-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
CID 5101256
2-thioxo-4-(o-tolyl)-1,2,3,4,7,8-hexahydroquinazolin-5(6H)-one
CID 4589025
3-Benzyl-7,7-dimethyl-2,3,4,6,7,8-hexahydro-1H-quinazolin-5-one
CID 653306

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The IUPAC name of 4-(4-methylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one (CID 4180738) is 4-(4-methylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one.
What is the SMILES notation for 4-(4-methylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The canonical SMILES for 4-(4-methylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one is Cc1ccc(C2NC(=S)NC3=C2C(=O)CCC3)cc1.
What is the InChIKey of 4-(4-methylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The InChIKey is CANZUVXXBXWVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-9-5-7-10(8-6-9)14-13-11(16-15(19)17-14)3-2-4-12(13)18/h5-8,14H,2-4H2,1H3,(H2,16,17,19).
What are the key properties of 4-(4-methylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
4-(4-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-(4-methylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one is sourced from PubChem (CID 4180738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).