3-(3-propan-2-yloxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one

C17H16N2O2S — CID 10828921

IUPAC3-(3-propan-2-yloxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC(C)Oc1cccc(-n2c(=S)[nH]c3ccccc3c2=O)c1
InChIInChI=1S/C17H16N2O2S/c1-11(2)21-13-7-5-6-12(10-13)19-16(20)14-8-3-4-9-15(14)18-17(19)22/h3-11H,1-2H3,(H,18,22)
InChIKeyVDTCJEQEDTZGDE-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.84
Rot. Bonds3

About 3-(3-propan-2-yloxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one

3-(3-propan-2-yloxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 10828921) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-(3-propan-2-yloxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(3-propan-2-yloxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID10828921
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name3-(3-propan-2-yloxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC(C)Oc1cccc(-n2c(=S)[nH]c3ccccc3c2=O)c1
InChIInChI=1S/C17H16N2O2S/c1-11(2)21-13-7-5-6-12(10-13)19-16(20)14-8-3-4-9-15(14)18-17(19)22/h3-11H,1-2H3,(H,18,22)
InChIKeyVDTCJEQEDTZGDE-UHFFFAOYSA-N
XLogP3.84
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(3-propan-2-yloxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(3-propan-2-yloxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 10828921) is 3-(3-propan-2-yloxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(3-propan-2-yloxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(3-propan-2-yloxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one is CC(C)Oc1cccc(-n2c(=S)[nH]c3ccccc3c2=O)c1.
What is the InChIKey of 3-(3-propan-2-yloxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is VDTCJEQEDTZGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-11(2)21-13-7-5-6-12(10-13)19-16(20)14-8-3-4-9-15(14)18-17(19)22/h3-11H,1-2H3,(H,18,22).
What are the key properties of 3-(3-propan-2-yloxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one?
3-(3-propan-2-yloxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 312.39 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propan-2-yloxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 10828921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).