1-(5,6-dihydrobenzo[h]quinazolin-2-ylsulfanyl)-3,3-dimethylbutan-2-one

C18H20N2OS — CID 142610878

IUPAC1-(5,6-dihydrobenzo[h]quinazolin-2-ylsulfanyl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CSc1ncc2c(n1)-c1ccccc1CC2
InChIInChI=1S/C18H20N2OS/c1-18(2,3)15(21)11-22-17-19-10-13-9-8-12-6-4-5-7-14(12)16(13)20-17/h4-7,10H,8-9,11H2,1-3H3
InChIKeyUAIJKIVHEOQCKS-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.95
Rot. Bonds3

About 1-(5,6-dihydrobenzo[h]quinazolin-2-ylsulfanyl)-3,3-dimethylbutan-2-one

1-(5,6-dihydrobenzo[h]quinazolin-2-ylsulfanyl)-3,3-dimethylbutan-2-one (PubChem CID 142610878) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[h]quinazolin-2-ylsulfanyl)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(5,6-dihydrobenzo[h]quinazolin-2-ylsulfanyl)-3,3-dimethylbutan-2-one
PubChem CID142610878
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name1-(5,6-dihydrobenzo[h]quinazolin-2-ylsulfanyl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CSc1ncc2c(n1)-c1ccccc1CC2
InChIInChI=1S/C18H20N2OS/c1-18(2,3)15(21)11-22-17-19-10-13-9-8-12-6-4-5-7-14(12)16(13)20-17/h4-7,10H,8-9,11H2,1-3H3
InChIKeyUAIJKIVHEOQCKS-UHFFFAOYSA-N
XLogP3.95
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydrobenzo[h]quinazolin-2-ylsulfanyl)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(5,6-dihydrobenzo[h]quinazolin-2-ylsulfanyl)-3,3-dimethylbutan-2-one (CID 142610878) is 1-(5,6-dihydrobenzo[h]quinazolin-2-ylsulfanyl)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(5,6-dihydrobenzo[h]quinazolin-2-ylsulfanyl)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(5,6-dihydrobenzo[h]quinazolin-2-ylsulfanyl)-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)CSc1ncc2c(n1)-c1ccccc1CC2.
What is the InChIKey of 1-(5,6-dihydrobenzo[h]quinazolin-2-ylsulfanyl)-3,3-dimethylbutan-2-one?
The InChIKey is UAIJKIVHEOQCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-18(2,3)15(21)11-22-17-19-10-13-9-8-12-6-4-5-7-14(12)16(13)20-17/h4-7,10H,8-9,11H2,1-3H3.
What are the key properties of 1-(5,6-dihydrobenzo[h]quinazolin-2-ylsulfanyl)-3,3-dimethylbutan-2-one?
1-(5,6-dihydrobenzo[h]quinazolin-2-ylsulfanyl)-3,3-dimethylbutan-2-one has a molecular weight of 312.44 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydrobenzo[h]quinazolin-2-ylsulfanyl)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 142610878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).