4-propan-2-yl-2-sulfanylidene-1,6,7,8-tetrahydroquinazolin-5-one

C11H14N2OS — CID 83871257

IUPAC4-propan-2-yl-2-sulfanylidene-1,6,7,8-tetrahydroquinazolin-5-one
SMILESCC(C)c1nc(=S)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C11H14N2OS/c1-6(2)10-9-7(12-11(15)13-10)4-3-5-8(9)14/h6H,3-5H2,1-2H3,(H,12,13,15)
InChIKeyQZXYYFODEVNBRA-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.78
Rot. Bonds1

About 4-propan-2-yl-2-sulfanylidene-1,6,7,8-tetrahydroquinazolin-5-one

4-propan-2-yl-2-sulfanylidene-1,6,7,8-tetrahydroquinazolin-5-one (PubChem CID 83871257) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is 4-propan-2-yl-2-sulfanylidene-1,6,7,8-tetrahydroquinazolin-5-one.

Molecular Properties

Compound Name4-propan-2-yl-2-sulfanylidene-1,6,7,8-tetrahydroquinazolin-5-one
PubChem CID83871257
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name4-propan-2-yl-2-sulfanylidene-1,6,7,8-tetrahydroquinazolin-5-one
SMILESCC(C)c1nc(=S)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C11H14N2OS/c1-6(2)10-9-7(12-11(15)13-10)4-3-5-8(9)14/h6H,3-5H2,1-2H3,(H,12,13,15)
InChIKeyQZXYYFODEVNBRA-UHFFFAOYSA-N
XLogP2.78
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.78
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-propan-2-yl-2-sulfanylidene-1,6,7,8-tetrahydroquinazolin-5-one?
The IUPAC name of 4-propan-2-yl-2-sulfanylidene-1,6,7,8-tetrahydroquinazolin-5-one (CID 83871257) is 4-propan-2-yl-2-sulfanylidene-1,6,7,8-tetrahydroquinazolin-5-one.
What is the SMILES notation for 4-propan-2-yl-2-sulfanylidene-1,6,7,8-tetrahydroquinazolin-5-one?
The canonical SMILES for 4-propan-2-yl-2-sulfanylidene-1,6,7,8-tetrahydroquinazolin-5-one is CC(C)c1nc(=S)[nH]c2c1C(=O)CCC2.
What is the InChIKey of 4-propan-2-yl-2-sulfanylidene-1,6,7,8-tetrahydroquinazolin-5-one?
The InChIKey is QZXYYFODEVNBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS/c1-6(2)10-9-7(12-11(15)13-10)4-3-5-8(9)14/h6H,3-5H2,1-2H3,(H,12,13,15).
What are the key properties of 4-propan-2-yl-2-sulfanylidene-1,6,7,8-tetrahydroquinazolin-5-one?
4-propan-2-yl-2-sulfanylidene-1,6,7,8-tetrahydroquinazolin-5-one has a molecular weight of 222.31 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-2-sulfanylidene-1,6,7,8-tetrahydroquinazolin-5-one is sourced from PubChem (CID 83871257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).