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

C17H20N2OS — CID 5101256

IUPAC7,7-dimethyl-4-(4-methylphenyl)-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
SMILESCc1ccc(C2NC(=S)NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C17H20N2OS/c1-10-4-6-11(7-5-10)15-14-12(18-16(21)19-15)8-17(2,3)9-13(14)20/h4-7,15H,8-9H2,1-3H3,(H2,18,19,21)
InChIKeySPLHULVUOGQYMF-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.16
Rot. Bonds1

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

7,7-dimethyl-4-(4-methylphenyl)-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one (PubChem CID 5101256) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 7,7-dimethyl-4-(4-methylphenyl)-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one.

Molecular Properties

Compound Name7,7-dimethyl-4-(4-methylphenyl)-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
PubChem CID5101256
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name7,7-dimethyl-4-(4-methylphenyl)-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
SMILESCc1ccc(C2NC(=S)NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C17H20N2OS/c1-10-4-6-11(7-5-10)15-14-12(18-16(21)19-15)8-17(2,3)9-13(14)20/h4-7,15H,8-9H2,1-3H3,(H2,18,19,21)
InChIKeySPLHULVUOGQYMF-UHFFFAOYSA-N
XLogP3.16
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.16
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 7,7-dimethyl-4-(4-methylphenyl)-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one?
The IUPAC name of 7,7-dimethyl-4-(4-methylphenyl)-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one (CID 5101256) is 7,7-dimethyl-4-(4-methylphenyl)-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one.
What is the SMILES notation for 7,7-dimethyl-4-(4-methylphenyl)-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one?
The canonical SMILES for 7,7-dimethyl-4-(4-methylphenyl)-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one is Cc1ccc(C2NC(=S)NC3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 7,7-dimethyl-4-(4-methylphenyl)-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one?
The InChIKey is SPLHULVUOGQYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-10-4-6-11(7-5-10)15-14-12(18-16(21)19-15)8-17(2,3)9-13(14)20/h4-7,15H,8-9H2,1-3H3,(H2,18,19,21).
What are the key properties of 7,7-dimethyl-4-(4-methylphenyl)-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one?
7,7-dimethyl-4-(4-methylphenyl)-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one has a molecular weight of 300.43 g/mol, XLogP of 3.16, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-4-(4-methylphenyl)-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one is sourced from PubChem (CID 5101256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).