3-amino-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile

C11H9N3OS — CID 106921513

IUPAC3-amino-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile
SMILESCc1coc(Sc2ccc(C#N)cc2N)n1
InChIInChI=1S/C11H9N3OS/c1-7-6-15-11(14-7)16-10-3-2-8(5-12)4-9(10)13/h2-4,6H,13H2,1H3
InChIKeyYCAOGGCIXDUYJJ-UHFFFAOYSA-N
MW231.28 g/mol
LogP2.59
Rot. Bonds2

About 3-amino-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile

3-amino-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile (PubChem CID 106921513) has the molecular formula C11H9N3OS and a molecular weight of 231.28 g/mol. Its IUPAC name is 3-amino-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile
PubChem CID106921513
Molecular FormulaC11H9N3OS
Molecular Weight231.28 g/mol
Exact Mass231.05
IUPAC Name3-amino-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile
SMILESCc1coc(Sc2ccc(C#N)cc2N)n1
InChIInChI=1S/C11H9N3OS/c1-7-6-15-11(14-7)16-10-3-2-8(5-12)4-9(10)13/h2-4,6H,13H2,1H3
InChIKeyYCAOGGCIXDUYJJ-UHFFFAOYSA-N
XLogP2.59
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)aniline
CID 106921458
5-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921465
4-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline
CID 106921526
4-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921533
4-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline
CID 106921545
5-Fluoro-4-methyl-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921571
3,4-Difluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921578
2-Fluoro-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921600
4-Fluoro-5-iodo-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921605
2,4-Difluoro-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921609
3-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106921977
2-Fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106921978

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile?
The IUPAC name of 3-amino-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile (CID 106921513) is 3-amino-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 3-amino-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile?
The canonical SMILES for 3-amino-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile is Cc1coc(Sc2ccc(C#N)cc2N)n1.
What is the InChIKey of 3-amino-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile?
The InChIKey is YCAOGGCIXDUYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3OS/c1-7-6-15-11(14-7)16-10-3-2-8(5-12)4-9(10)13/h2-4,6H,13H2,1H3.
What are the key properties of 3-amino-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile?
3-amino-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile has a molecular weight of 231.28 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 106921513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).