4-methylsulfanyl-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one

C15H17N3OS — CID 40518872

IUPAC4-methylsulfanyl-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
SMILESCSc1nc(=O)n(Cc2ccccn2)c2c1CCCC2
InChIInChI=1S/C15H17N3OS/c1-20-14-12-7-2-3-8-13(12)18(15(19)17-14)10-11-6-4-5-9-16-11/h4-6,9H,2-3,7-8,10H2,1H3
InChIKeyKTBHQUVRFKEHJB-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.29
Rot. Bonds3

About 4-methylsulfanyl-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one

4-methylsulfanyl-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one (PubChem CID 40518872) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 4-methylsulfanyl-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one.

Molecular Properties

Compound Name4-methylsulfanyl-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
PubChem CID40518872
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name4-methylsulfanyl-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
SMILESCSc1nc(=O)n(Cc2ccccn2)c2c1CCCC2
InChIInChI=1S/C15H17N3OS/c1-20-14-12-7-2-3-8-13(12)18(15(19)17-14)10-11-6-4-5-9-16-11/h4-6,9H,2-3,7-8,10H2,1H3
InChIKeyKTBHQUVRFKEHJB-UHFFFAOYSA-N
XLogP2.29
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-methylsulfanyl-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one?
The IUPAC name of 4-methylsulfanyl-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one (CID 40518872) is 4-methylsulfanyl-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one.
What is the SMILES notation for 4-methylsulfanyl-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one?
The canonical SMILES for 4-methylsulfanyl-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one is CSc1nc(=O)n(Cc2ccccn2)c2c1CCCC2.
What is the InChIKey of 4-methylsulfanyl-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one?
The InChIKey is KTBHQUVRFKEHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-20-14-12-7-2-3-8-13(12)18(15(19)17-14)10-11-6-4-5-9-16-11/h4-6,9H,2-3,7-8,10H2,1H3.
What are the key properties of 4-methylsulfanyl-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one?
4-methylsulfanyl-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one has a molecular weight of 287.39 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one is sourced from PubChem (CID 40518872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).