4-(4-ethylphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one

C18H22N2OS — CID 3449649

IUPAC4-(4-ethylphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
SMILESCCc1ccc(C2NC(=S)NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C18H22N2OS/c1-4-11-5-7-12(8-6-11)16-15-13(19-17(22)20-16)9-18(2,3)10-14(15)21/h5-8,16H,4,9-10H2,1-3H3,(H2,19,20,22)
InChIKeyMMNLRJOCXWKDOZ-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.41
Rot. Bonds2

About 4-(4-ethylphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one

4-(4-ethylphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one (PubChem CID 3449649) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one.

Molecular Properties

Compound Name4-(4-ethylphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
PubChem CID3449649
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name4-(4-ethylphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
SMILESCCc1ccc(C2NC(=S)NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C18H22N2OS/c1-4-11-5-7-12(8-6-11)16-15-13(19-17(22)20-16)9-18(2,3)10-14(15)21/h5-8,16H,4,9-10H2,1-3H3,(H2,19,20,22)
InChIKeyMMNLRJOCXWKDOZ-UHFFFAOYSA-N
XLogP3.41
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.41
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-(4-ethylphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one?
The IUPAC name of 4-(4-ethylphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one (CID 3449649) is 4-(4-ethylphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one.
What is the SMILES notation for 4-(4-ethylphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one?
The canonical SMILES for 4-(4-ethylphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one is CCc1ccc(C2NC(=S)NC3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 4-(4-ethylphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one?
The InChIKey is MMNLRJOCXWKDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-4-11-5-7-12(8-6-11)16-15-13(19-17(22)20-16)9-18(2,3)10-14(15)21/h5-8,16H,4,9-10H2,1-3H3,(H2,19,20,22).
What are the key properties of 4-(4-ethylphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one?
4-(4-ethylphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one has a molecular weight of 314.45 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one is sourced from PubChem (CID 3449649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).