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

C9H12N2OS — CID 5375461

IUPAC7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one
SMILESCC1CCc2c([nH]c(=S)[nH]c2=O)C1
InChIInChI=1S/C9H12N2OS/c1-5-2-3-6-7(4-5)10-9(13)11-8(6)12/h5H,2-4H2,1H3,(H2,10,11,12,13)
InChIKeyKAJADHVQAJGNJB-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.56
Rot. Bonds

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

7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one (PubChem CID 5375461) has the molecular formula C9H12N2OS and a molecular weight of 196.27 g/mol. Its IUPAC name is 7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one
PubChem CID5375461
Molecular FormulaC9H12N2OS
Molecular Weight196.27 g/mol
Exact Mass196.07
IUPAC Name7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one
SMILESCC1CCc2c([nH]c(=S)[nH]c2=O)C1
InChIInChI=1S/C9H12N2OS/c1-5-2-3-6-7(4-5)10-9(13)11-8(6)12/h5H,2-4H2,1H3,(H2,10,11,12,13)
InChIKeyKAJADHVQAJGNJB-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 7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one?
The IUPAC name of 7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one (CID 5375461) is 7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one.
What is the SMILES notation for 7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one?
The canonical SMILES for 7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one is CC1CCc2c([nH]c(=S)[nH]c2=O)C1.
What is the InChIKey of 7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one?
The InChIKey is KAJADHVQAJGNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-5-2-3-6-7(4-5)10-9(13)11-8(6)12/h5H,2-4H2,1H3,(H2,10,11,12,13).
What are the key properties of 7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one?
7-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 7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one is sourced from PubChem (CID 5375461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).