(6E)-6-(dimethylaminomethylidene)-2-methylsulfanyl-7,8-dihydroquinazolin-5-one

C12H15N3OS — CID 59490766

IUPAC(6E)-6-(dimethylaminomethylidene)-2-methylsulfanyl-7,8-dihydroquinazolin-5-one
SMILESCSc1ncc2c(n1)CC/C(=C\N(C)C)C2=O
InChIInChI=1S/C12H15N3OS/c1-15(2)7-8-4-5-10-9(11(8)16)6-13-12(14-10)17-3/h6-7H,4-5H2,1-3H3/b8-7+
InChIKeyLMVNYPABKCLPIS-BQYQJAHWSA-N
MW249.34 g/mol
LogP1.77
Rot. Bonds2

About (6E)-6-(dimethylaminomethylidene)-2-methylsulfanyl-7,8-dihydroquinazolin-5-one

(6E)-6-(dimethylaminomethylidene)-2-methylsulfanyl-7,8-dihydroquinazolin-5-one (PubChem CID 59490766) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is (6E)-6-(dimethylaminomethylidene)-2-methylsulfanyl-7,8-dihydroquinazolin-5-one.

Molecular Properties

Compound Name(6E)-6-(dimethylaminomethylidene)-2-methylsulfanyl-7,8-dihydroquinazolin-5-one
PubChem CID59490766
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name(6E)-6-(dimethylaminomethylidene)-2-methylsulfanyl-7,8-dihydroquinazolin-5-one
SMILESCSc1ncc2c(n1)CC/C(=C\N(C)C)C2=O
InChIInChI=1S/C12H15N3OS/c1-15(2)7-8-4-5-10-9(11(8)16)6-13-12(14-10)17-3/h6-7H,4-5H2,1-3H3/b8-7+
InChIKeyLMVNYPABKCLPIS-BQYQJAHWSA-N
XLogP1.77
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-(dimethylaminomethylidene)-2-methylsulfanyl-7,8-dihydroquinazolin-5-one?
The IUPAC name of (6E)-6-(dimethylaminomethylidene)-2-methylsulfanyl-7,8-dihydroquinazolin-5-one (CID 59490766) is (6E)-6-(dimethylaminomethylidene)-2-methylsulfanyl-7,8-dihydroquinazolin-5-one.
What is the SMILES notation for (6E)-6-(dimethylaminomethylidene)-2-methylsulfanyl-7,8-dihydroquinazolin-5-one?
The canonical SMILES for (6E)-6-(dimethylaminomethylidene)-2-methylsulfanyl-7,8-dihydroquinazolin-5-one is CSc1ncc2c(n1)CC/C(=C\N(C)C)C2=O.
What is the InChIKey of (6E)-6-(dimethylaminomethylidene)-2-methylsulfanyl-7,8-dihydroquinazolin-5-one?
The InChIKey is LMVNYPABKCLPIS-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-15(2)7-8-4-5-10-9(11(8)16)6-13-12(14-10)17-3/h6-7H,4-5H2,1-3H3/b8-7+.
What are the key properties of (6E)-6-(dimethylaminomethylidene)-2-methylsulfanyl-7,8-dihydroquinazolin-5-one?
(6E)-6-(dimethylaminomethylidene)-2-methylsulfanyl-7,8-dihydroquinazolin-5-one has a molecular weight of 249.34 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-(dimethylaminomethylidene)-2-methylsulfanyl-7,8-dihydroquinazolin-5-one is sourced from PubChem (CID 59490766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).