3-(6-methylquinazolin-4-yl)sulfanylbenzonitrile

C16H11N3S — CID 133430096

IUPAC3-(6-methylquinazolin-4-yl)sulfanylbenzonitrile
SMILESCc1ccc2ncnc(Sc3cccc(C#N)c3)c2c1
InChIInChI=1S/C16H11N3S/c1-11-5-6-15-14(7-11)16(19-10-18-15)20-13-4-2-3-12(8-13)9-17/h2-8,10H,1H3
InChIKeyJHUIRXICJCQKIG-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.96
Rot. Bonds2

About 3-(6-methylquinazolin-4-yl)sulfanylbenzonitrile

3-(6-methylquinazolin-4-yl)sulfanylbenzonitrile (PubChem CID 133430096) has the molecular formula C16H11N3S and a molecular weight of 277.35 g/mol. Its IUPAC name is 3-(6-methylquinazolin-4-yl)sulfanylbenzonitrile.

Molecular Properties

Compound Name3-(6-methylquinazolin-4-yl)sulfanylbenzonitrile
PubChem CID133430096
Molecular FormulaC16H11N3S
Molecular Weight277.35 g/mol
Exact Mass277.07
IUPAC Name3-(6-methylquinazolin-4-yl)sulfanylbenzonitrile
SMILESCc1ccc2ncnc(Sc3cccc(C#N)c3)c2c1
InChIInChI=1S/C16H11N3S/c1-11-5-6-15-14(7-11)16(19-10-18-15)20-13-4-2-3-12(8-13)9-17/h2-8,10H,1H3
InChIKeyJHUIRXICJCQKIG-UHFFFAOYSA-N
XLogP3.96
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methylquinazolin-4-yl)sulfanylbenzonitrile?
The IUPAC name of 3-(6-methylquinazolin-4-yl)sulfanylbenzonitrile (CID 133430096) is 3-(6-methylquinazolin-4-yl)sulfanylbenzonitrile.
What is the SMILES notation for 3-(6-methylquinazolin-4-yl)sulfanylbenzonitrile?
The canonical SMILES for 3-(6-methylquinazolin-4-yl)sulfanylbenzonitrile is Cc1ccc2ncnc(Sc3cccc(C#N)c3)c2c1.
What is the InChIKey of 3-(6-methylquinazolin-4-yl)sulfanylbenzonitrile?
The InChIKey is JHUIRXICJCQKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3S/c1-11-5-6-15-14(7-11)16(19-10-18-15)20-13-4-2-3-12(8-13)9-17/h2-8,10H,1H3.
What are the key properties of 3-(6-methylquinazolin-4-yl)sulfanylbenzonitrile?
3-(6-methylquinazolin-4-yl)sulfanylbenzonitrile has a molecular weight of 277.35 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methylquinazolin-4-yl)sulfanylbenzonitrile is sourced from PubChem (CID 133430096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).