3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one

C14H11N3OS — CID 710792

IUPAC3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1Cc1cccnc1
InChIInChI=1S/C14H11N3OS/c18-13-11-5-1-2-6-12(11)16-14(19)17(13)9-10-4-3-7-15-8-10/h1-8H,9H2,(H,16,19)
InChIKeyPZLVJPPOFNKHFH-UHFFFAOYSA-N
MW269.33 g/mol
LogP2.50
Rot. Bonds2

About 3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one

3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 710792) has the molecular formula C14H11N3OS and a molecular weight of 269.33 g/mol. Its IUPAC name is 3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID710792
Molecular FormulaC14H11N3OS
Molecular Weight269.33 g/mol
Exact Mass269.06
IUPAC Name3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1Cc1cccnc1
InChIInChI=1S/C14H11N3OS/c18-13-11-5-1-2-6-12(11)16-14(19)17(13)9-10-4-3-7-15-8-10/h1-8H,9H2,(H,16,19)
InChIKeyPZLVJPPOFNKHFH-UHFFFAOYSA-N
XLogP2.50
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 52.50
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-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 710792) is 3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1Cc1cccnc1.
What is the InChIKey of 3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is PZLVJPPOFNKHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3OS/c18-13-11-5-1-2-6-12(11)16-14(19)17(13)9-10-4-3-7-15-8-10/h1-8H,9H2,(H,16,19).
What are the key properties of 3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one?
3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 269.33 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 710792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).