2-methylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C9H12N2OS — CID 135435256

IUPAC2-methylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESCSc1nc2c(c(=O)[nH]1)CCCC2
InChIInChI=1S/C9H12N2OS/c1-13-9-10-7-5-3-2-4-6(7)8(12)11-9/h2-5H2,1H3,(H,10,11,12)
InChIKeyUCIOWMDHSRPCFY-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.37
Rot. Bonds1

About 2-methylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one

2-methylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 135435256) has the molecular formula C9H12N2OS and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-methylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-methylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID135435256
Molecular FormulaC9H12N2OS
Molecular Weight196.27 g/mol
Exact Mass196.07
IUPAC Name2-methylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESCSc1nc2c(c(=O)[nH]1)CCCC2
InChIInChI=1S/C9H12N2OS/c1-13-9-10-7-5-3-2-4-6(7)8(12)11-9/h2-5H2,1H3,(H,10,11,12)
InChIKeyUCIOWMDHSRPCFY-UHFFFAOYSA-N
XLogP1.37
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-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 2-methylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 2-methylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 135435256) is 2-methylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-methylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-methylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one is CSc1nc2c(c(=O)[nH]1)CCCC2.
What is the InChIKey of 2-methylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is UCIOWMDHSRPCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-13-9-10-7-5-3-2-4-6(7)8(12)11-9/h2-5H2,1H3,(H,10,11,12).
What are the key properties of 2-methylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
2-methylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 196.27 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 135435256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).