2-methylsulfanyl-1,4,4a,8a-tetrahydroquinazoline

C9H12N2S — CID 19894656

IUPAC2-methylsulfanyl-1,4,4a,8a-tetrahydroquinazoline
SMILESCSC1=NCC2C=CC=CC2N1
InChIInChI=1S/C9H12N2S/c1-12-9-10-6-7-4-2-3-5-8(7)11-9/h2-5,7-8H,6H2,1H3,(H,10,11)
InChIKeyGTZBRSUSVPGNRV-UHFFFAOYSA-N
MW180.28 g/mol
LogP1.42
Rot. Bonds

About 2-methylsulfanyl-1,4,4a,8a-tetrahydroquinazoline

2-methylsulfanyl-1,4,4a,8a-tetrahydroquinazoline (PubChem CID 19894656) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 2-methylsulfanyl-1,4,4a,8a-tetrahydroquinazoline.

Molecular Properties

Compound Name2-methylsulfanyl-1,4,4a,8a-tetrahydroquinazoline
PubChem CID19894656
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name2-methylsulfanyl-1,4,4a,8a-tetrahydroquinazoline
SMILESCSC1=NCC2C=CC=CC2N1
InChIInChI=1S/C9H12N2S/c1-12-9-10-6-7-4-2-3-5-8(7)11-9/h2-5,7-8H,6H2,1H3,(H,10,11)
InChIKeyGTZBRSUSVPGNRV-UHFFFAOYSA-N
XLogP1.42
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methylsulfanyl-1,4,4a,8a-tetrahydroquinazoline with MolForge

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

Launch Full Analysis

Related Compounds

1,4,4a,8a-Tetrahydroquinazoline
CID 17911504
(8aS)-1,4,4a,8a-tetrahydroquinazoline
CID 91496825
6-[(1Z)-buta-1,3-dienyl]-5-methyl-1,4,5,6-tetrahydropyrimidine
CID 163745590

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1,4,4a,8a-tetrahydroquinazoline?
The IUPAC name of 2-methylsulfanyl-1,4,4a,8a-tetrahydroquinazoline (CID 19894656) is 2-methylsulfanyl-1,4,4a,8a-tetrahydroquinazoline.
What is the SMILES notation for 2-methylsulfanyl-1,4,4a,8a-tetrahydroquinazoline?
The canonical SMILES for 2-methylsulfanyl-1,4,4a,8a-tetrahydroquinazoline is CSC1=NCC2C=CC=CC2N1.
What is the InChIKey of 2-methylsulfanyl-1,4,4a,8a-tetrahydroquinazoline?
The InChIKey is GTZBRSUSVPGNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-12-9-10-6-7-4-2-3-5-8(7)11-9/h2-5,7-8H,6H2,1H3,(H,10,11).
What are the key properties of 2-methylsulfanyl-1,4,4a,8a-tetrahydroquinazoline?
2-methylsulfanyl-1,4,4a,8a-tetrahydroquinazoline has a molecular weight of 180.28 g/mol, XLogP of 1.42, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1,4,4a,8a-tetrahydroquinazoline is sourced from PubChem (CID 19894656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).