2-quinazolin-4-ylsulfanylacetonitrile

C10H7N3S — CID 2608007

IUPAC2-quinazolin-4-ylsulfanylacetonitrile
SMILESN#CCSc1ncnc2ccccc12
InChIInChI=1S/C10H7N3S/c11-5-6-14-10-8-3-1-2-4-9(8)12-7-13-10/h1-4,7H,6H2
InChIKeyYGTKOIRBAFXPTK-UHFFFAOYSA-N
MW201.25 g/mol
LogP2.25
Rot. Bonds2

About 2-quinazolin-4-ylsulfanylacetonitrile

2-quinazolin-4-ylsulfanylacetonitrile (PubChem CID 2608007) has the molecular formula C10H7N3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 2-quinazolin-4-ylsulfanylacetonitrile.

Molecular Properties

Compound Name2-quinazolin-4-ylsulfanylacetonitrile
PubChem CID2608007
Molecular FormulaC10H7N3S
Molecular Weight201.25 g/mol
Exact Mass201.04
IUPAC Name2-quinazolin-4-ylsulfanylacetonitrile
SMILESN#CCSc1ncnc2ccccc12
InChIInChI=1S/C10H7N3S/c11-5-6-14-10-8-3-1-2-4-9(8)12-7-13-10/h1-4,7H,6H2
InChIKeyYGTKOIRBAFXPTK-UHFFFAOYSA-N
XLogP2.25
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Quinazoline
CID 9210
4-Aminoquinazoline
CID 84759
4-Methylquinazoline
CID 241520
N-cyclohexyl-N-methyl-2-quinazolin-4-ylsulfanylacetamide
CID 2379159
4-[(3-Nitrophenyl)methylsulfanyl]quinazoline
CID 2412846
(2-Phenyl-quinazolin-4-ylsulfanyl)-acetonitrile
CID 3141919
N,N-dimethyl-2-(methylsulfanyl)-4-quinazolinamine
CID 3743824
N-methyl-2-(methylsulfanyl)-4-quinazolinamine
CID 5193836
4-((3-Methylbenzyl)thio)quinazoline
CID 7117226
4-Benzylthioquinazoline
CID 248346
3-(4,6,8-Trimethyl-quinazolin-2-ylsulfanyl)-propionitrile
CID 659065
2-(2-Pyridin-3-ylquinazolin-4-yl)sulfanylethanol
CID 2549726

Frequently Asked Questions

What is the IUPAC name of 2-quinazolin-4-ylsulfanylacetonitrile?
The IUPAC name of 2-quinazolin-4-ylsulfanylacetonitrile (CID 2608007) is 2-quinazolin-4-ylsulfanylacetonitrile.
What is the SMILES notation for 2-quinazolin-4-ylsulfanylacetonitrile?
The canonical SMILES for 2-quinazolin-4-ylsulfanylacetonitrile is N#CCSc1ncnc2ccccc12.
What is the InChIKey of 2-quinazolin-4-ylsulfanylacetonitrile?
The InChIKey is YGTKOIRBAFXPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3S/c11-5-6-14-10-8-3-1-2-4-9(8)12-7-13-10/h1-4,7H,6H2.
What are the key properties of 2-quinazolin-4-ylsulfanylacetonitrile?
2-quinazolin-4-ylsulfanylacetonitrile has a molecular weight of 201.25 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-quinazolin-4-ylsulfanylacetonitrile is sourced from PubChem (CID 2608007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).