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

C11H9N3OS — CID 106921522

IUPAC4-amino-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile
SMILESCc1coc(Sc2cc(C#N)ccc2N)n1
InChIInChI=1S/C11H9N3OS/c1-7-6-15-11(14-7)16-10-4-8(5-12)2-3-9(10)13/h2-4,6H,13H2,1H3
InChIKeyAKNVECFMKPZBLB-UHFFFAOYSA-N
MW231.28 g/mol
LogP2.59
Rot. Bonds2

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

4-amino-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile (PubChem CID 106921522) has the molecular formula C11H9N3OS and a molecular weight of 231.28 g/mol. Its IUPAC name is 4-amino-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile
PubChem CID106921522
Molecular FormulaC11H9N3OS
Molecular Weight231.28 g/mol
Exact Mass231.05
IUPAC Name4-amino-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile
SMILESCc1coc(Sc2cc(C#N)ccc2N)n1
InChIInChI=1S/C11H9N3OS/c1-7-6-15-11(14-7)16-10-4-8(5-12)2-3-9(10)13/h2-4,6H,13H2,1H3
InChIKeyAKNVECFMKPZBLB-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

4-bromo-5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921569
3-bromo-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921558
2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pyrimidine-4-carbonitrile
CID 107551522
5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]isoquinolin-8-amine
CID 106921485
4-methyl-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pyridine-3-carbonitrile
CID 106922418
4-amino-3-(4-fluorophenyl)sulfanylbenzonitrile
CID 104713304
2-bromo-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile
CID 107279805
4-amino-3-(2-bromophenyl)sulfanylbenzonitrile
CID 113444406
4-amino-3-methylbenzonitrile
CID 7010316
2-methoxy-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921500
1-[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
CID 106923212
3-chloro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921507

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile?
The IUPAC name of 4-amino-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile (CID 106921522) is 4-amino-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 4-amino-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile?
The canonical SMILES for 4-amino-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile is Cc1coc(Sc2cc(C#N)ccc2N)n1.
What is the InChIKey of 4-amino-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile?
The InChIKey is AKNVECFMKPZBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3OS/c1-7-6-15-11(14-7)16-10-4-8(5-12)2-3-9(10)13/h2-4,6H,13H2,1H3.
What are the key properties of 4-amino-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile?
4-amino-3-[(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 4-amino-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 106921522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).