2-(2-phenylquinazolin-4-yl)sulfanylacetonitrile

C16H11N3S — CID 3141919

IUPAC2-(2-phenylquinazolin-4-yl)sulfanylacetonitrile
SMILESN#CCSc1nc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C16H11N3S/c17-10-11-20-16-13-8-4-5-9-14(13)18-15(19-16)12-6-2-1-3-7-12/h1-9H,11H2
InChIKeyJBVMLMHPHCOLAG-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.91
Rot. Bonds3

About 2-(2-phenylquinazolin-4-yl)sulfanylacetonitrile

2-(2-phenylquinazolin-4-yl)sulfanylacetonitrile (PubChem CID 3141919) has the molecular formula C16H11N3S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-(2-phenylquinazolin-4-yl)sulfanylacetonitrile.

Molecular Properties

Compound Name2-(2-phenylquinazolin-4-yl)sulfanylacetonitrile
PubChem CID3141919
Molecular FormulaC16H11N3S
Molecular Weight277.35 g/mol
Exact Mass277.07
IUPAC Name2-(2-phenylquinazolin-4-yl)sulfanylacetonitrile
SMILESN#CCSc1nc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C16H11N3S/c17-10-11-20-16-13-8-4-5-9-14(13)18-15(19-16)12-6-2-1-3-7-12/h1-9H,11H2
InChIKeyJBVMLMHPHCOLAG-UHFFFAOYSA-N
XLogP3.91
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylquinazolin-4-yl)sulfanylacetonitrile?
The IUPAC name of 2-(2-phenylquinazolin-4-yl)sulfanylacetonitrile (CID 3141919) is 2-(2-phenylquinazolin-4-yl)sulfanylacetonitrile.
What is the SMILES notation for 2-(2-phenylquinazolin-4-yl)sulfanylacetonitrile?
The canonical SMILES for 2-(2-phenylquinazolin-4-yl)sulfanylacetonitrile is N#CCSc1nc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of 2-(2-phenylquinazolin-4-yl)sulfanylacetonitrile?
The InChIKey is JBVMLMHPHCOLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3S/c17-10-11-20-16-13-8-4-5-9-14(13)18-15(19-16)12-6-2-1-3-7-12/h1-9H,11H2.
What are the key properties of 2-(2-phenylquinazolin-4-yl)sulfanylacetonitrile?
2-(2-phenylquinazolin-4-yl)sulfanylacetonitrile has a molecular weight of 277.35 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylquinazolin-4-yl)sulfanylacetonitrile is sourced from PubChem (CID 3141919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).