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

C9H12N2OS — CID 5375462

IUPAC6-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one
SMILESCC1CCc2[nH]c(=S)[nH]c(=O)c2C1
InChIInChI=1S/C9H12N2OS/c1-5-2-3-7-6(4-5)8(12)11-9(13)10-7/h5H,2-4H2,1H3,(H2,10,11,12,13)
InChIKeyLFVRHWGTTCUCFJ-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.56
Rot. Bonds

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

6-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one (PubChem CID 5375462) has the molecular formula C9H12N2OS and a molecular weight of 196.27 g/mol. Its IUPAC name is 6-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one
PubChem CID5375462
Molecular FormulaC9H12N2OS
Molecular Weight196.27 g/mol
Exact Mass196.07
IUPAC Name6-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one
SMILESCC1CCc2[nH]c(=S)[nH]c(=O)c2C1
InChIInChI=1S/C9H12N2OS/c1-5-2-3-7-6(4-5)8(12)11-9(13)10-7/h5H,2-4H2,1H3,(H2,10,11,12,13)
InChIKeyLFVRHWGTTCUCFJ-UHFFFAOYSA-N
XLogP1.56
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 ≤ 51.56
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 6-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one?
The IUPAC name of 6-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one (CID 5375462) is 6-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one.
What is the SMILES notation for 6-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one?
The canonical SMILES for 6-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one is CC1CCc2[nH]c(=S)[nH]c(=O)c2C1.
What is the InChIKey of 6-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one?
The InChIKey is LFVRHWGTTCUCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-5-2-3-7-6(4-5)8(12)11-9(13)10-7/h5H,2-4H2,1H3,(H2,10,11,12,13).
What are the key properties of 6-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one?
6-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one has a molecular weight of 196.27 g/mol, XLogP of 1.56, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one is sourced from PubChem (CID 5375462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).