4-methylsulfanyl-5,6,7,8-tetrahydro-1H-quinazoline-2-thione

C9H12N2S2 — CID 83871875

IUPAC4-methylsulfanyl-5,6,7,8-tetrahydro-1H-quinazoline-2-thione
SMILESCSc1nc(=S)[nH]c2c1CCCC2
InChIInChI=1S/C9H12N2S2/c1-13-8-6-4-2-3-5-7(6)10-9(12)11-8/h2-5H2,1H3,(H,10,11,12)
InChIKeyOADWLPOVEJURBG-UHFFFAOYSA-N
MW212.34 g/mol
LogP2.74
Rot. Bonds1

About 4-methylsulfanyl-5,6,7,8-tetrahydro-1H-quinazoline-2-thione

4-methylsulfanyl-5,6,7,8-tetrahydro-1H-quinazoline-2-thione (PubChem CID 83871875) has the molecular formula C9H12N2S2 and a molecular weight of 212.34 g/mol. Its IUPAC name is 4-methylsulfanyl-5,6,7,8-tetrahydro-1H-quinazoline-2-thione.

Molecular Properties

Compound Name4-methylsulfanyl-5,6,7,8-tetrahydro-1H-quinazoline-2-thione
PubChem CID83871875
Molecular FormulaC9H12N2S2
Molecular Weight212.34 g/mol
Exact Mass212.04
IUPAC Name4-methylsulfanyl-5,6,7,8-tetrahydro-1H-quinazoline-2-thione
SMILESCSc1nc(=S)[nH]c2c1CCCC2
InChIInChI=1S/C9H12N2S2/c1-13-8-6-4-2-3-5-7(6)10-9(12)11-8/h2-5H2,1H3,(H,10,11,12)
InChIKeyOADWLPOVEJURBG-UHFFFAOYSA-N
XLogP2.74
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-5,6,7,8-tetrahydro-1H-quinazoline-2-thione?
The IUPAC name of 4-methylsulfanyl-5,6,7,8-tetrahydro-1H-quinazoline-2-thione (CID 83871875) is 4-methylsulfanyl-5,6,7,8-tetrahydro-1H-quinazoline-2-thione.
What is the SMILES notation for 4-methylsulfanyl-5,6,7,8-tetrahydro-1H-quinazoline-2-thione?
The canonical SMILES for 4-methylsulfanyl-5,6,7,8-tetrahydro-1H-quinazoline-2-thione is CSc1nc(=S)[nH]c2c1CCCC2.
What is the InChIKey of 4-methylsulfanyl-5,6,7,8-tetrahydro-1H-quinazoline-2-thione?
The InChIKey is OADWLPOVEJURBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S2/c1-13-8-6-4-2-3-5-7(6)10-9(12)11-8/h2-5H2,1H3,(H,10,11,12).
What are the key properties of 4-methylsulfanyl-5,6,7,8-tetrahydro-1H-quinazoline-2-thione?
4-methylsulfanyl-5,6,7,8-tetrahydro-1H-quinazoline-2-thione has a molecular weight of 212.34 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-5,6,7,8-tetrahydro-1H-quinazoline-2-thione is sourced from PubChem (CID 83871875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).