3-amino-4-(1,3-oxazol-2-ylsulfanyl)benzonitrile

C10H7N3OS — CID 106921351

IUPAC3-amino-4-(1,3-oxazol-2-ylsulfanyl)benzonitrile
SMILESN#Cc1ccc(Sc2ncco2)c(N)c1
InChIInChI=1S/C10H7N3OS/c11-6-7-1-2-9(8(12)5-7)15-10-13-3-4-14-10/h1-5H,12H2
InChIKeyLGXYUHHLCWAHBB-UHFFFAOYSA-N
MW217.25 g/mol
LogP2.28
Rot. Bonds2

About 3-amino-4-(1,3-oxazol-2-ylsulfanyl)benzonitrile

3-amino-4-(1,3-oxazol-2-ylsulfanyl)benzonitrile (PubChem CID 106921351) has the molecular formula C10H7N3OS and a molecular weight of 217.25 g/mol. Its IUPAC name is 3-amino-4-(1,3-oxazol-2-ylsulfanyl)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(1,3-oxazol-2-ylsulfanyl)benzonitrile
PubChem CID106921351
Molecular FormulaC10H7N3OS
Molecular Weight217.25 g/mol
Exact Mass217.03
IUPAC Name3-amino-4-(1,3-oxazol-2-ylsulfanyl)benzonitrile
SMILESN#Cc1ccc(Sc2ncco2)c(N)c1
InChIInChI=1S/C10H7N3OS/c11-6-7-1-2-9(8(12)5-7)15-10-13-3-4-14-10/h1-5H,12H2
InChIKeyLGXYUHHLCWAHBB-UHFFFAOYSA-N
XLogP2.28
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 52.28
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-(1,3-Oxazol-2-ylsulfanyl)-5-(trifluoromethyl)aniline
CID 106921301
5-Fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921307
3-Fluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921322
4-Fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921375
4-(1,3-Oxazol-2-ylsulfanyl)-3-(trifluoromethyl)aniline
CID 106921387
3-(Difluoromethyl)-4-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921389
5-Fluoro-4-methyl-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921411
3,4-Difluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921418
2-Fluoro-6-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921440
4-Fluoro-5-iodo-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921445
2,4-Difluoro-6-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921449
3-Fluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)aniline
CID 106921775

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1,3-oxazol-2-ylsulfanyl)benzonitrile?
The IUPAC name of 3-amino-4-(1,3-oxazol-2-ylsulfanyl)benzonitrile (CID 106921351) is 3-amino-4-(1,3-oxazol-2-ylsulfanyl)benzonitrile.
What is the SMILES notation for 3-amino-4-(1,3-oxazol-2-ylsulfanyl)benzonitrile?
The canonical SMILES for 3-amino-4-(1,3-oxazol-2-ylsulfanyl)benzonitrile is N#Cc1ccc(Sc2ncco2)c(N)c1.
What is the InChIKey of 3-amino-4-(1,3-oxazol-2-ylsulfanyl)benzonitrile?
The InChIKey is LGXYUHHLCWAHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3OS/c11-6-7-1-2-9(8(12)5-7)15-10-13-3-4-14-10/h1-5H,12H2.
What are the key properties of 3-amino-4-(1,3-oxazol-2-ylsulfanyl)benzonitrile?
3-amino-4-(1,3-oxazol-2-ylsulfanyl)benzonitrile has a molecular weight of 217.25 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1,3-oxazol-2-ylsulfanyl)benzonitrile is sourced from PubChem (CID 106921351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).