5-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one

C9H12N2OS — CID 5368555

IUPAC5-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one
SMILESCC1CCCc2[nH]c(=S)[nH]c(=O)c21
InChIInChI=1S/C9H12N2OS/c1-5-3-2-4-6-7(5)8(12)11-9(13)10-6/h5H,2-4H2,1H3,(H2,10,11,12,13)
InChIKeyFOQQIGLNKMMUIF-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.87
Rot. Bonds

About 5-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one

5-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one (PubChem CID 5368555) has the molecular formula C9H12N2OS and a molecular weight of 196.27 g/mol. Its IUPAC name is 5-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name5-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one
PubChem CID5368555
Molecular FormulaC9H12N2OS
Molecular Weight196.27 g/mol
Exact Mass196.07
IUPAC Name5-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one
SMILESCC1CCCc2[nH]c(=S)[nH]c(=O)c21
InChIInChI=1S/C9H12N2OS/c1-5-3-2-4-6-7(5)8(12)11-9(13)10-6/h5H,2-4H2,1H3,(H2,10,11,12,13)
InChIKeyFOQQIGLNKMMUIF-UHFFFAOYSA-N
XLogP1.87
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one?
The IUPAC name of 5-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one (CID 5368555) is 5-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one.
What is the SMILES notation for 5-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one?
The canonical SMILES for 5-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one is CC1CCCc2[nH]c(=S)[nH]c(=O)c21.
What is the InChIKey of 5-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one?
The InChIKey is FOQQIGLNKMMUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-5-3-2-4-6-7(5)8(12)11-9(13)10-6/h5H,2-4H2,1H3,(H2,10,11,12,13).
What are the key properties of 5-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one?
5-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one has a molecular weight of 196.27 g/mol, XLogP of 1.87, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one is sourced from PubChem (CID 5368555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).