4-(1,3-oxazol-2-ylsulfanyl)benzene-1,2-diamine

C9H9N3OS — CID 106921319

IUPAC4-(1,3-oxazol-2-ylsulfanyl)benzene-1,2-diamine
SMILESNc1ccc(Sc2ncco2)cc1N
InChIInChI=1S/C9H9N3OS/c10-7-2-1-6(5-8(7)11)14-9-12-3-4-13-9/h1-5H,10-11H2
InChIKeyXORJIJDHBWTOTH-UHFFFAOYSA-N
MW207.26 g/mol
LogP1.99
Rot. Bonds2

About 4-(1,3-oxazol-2-ylsulfanyl)benzene-1,2-diamine

4-(1,3-oxazol-2-ylsulfanyl)benzene-1,2-diamine (PubChem CID 106921319) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 4-(1,3-oxazol-2-ylsulfanyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-(1,3-oxazol-2-ylsulfanyl)benzene-1,2-diamine
PubChem CID106921319
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name4-(1,3-oxazol-2-ylsulfanyl)benzene-1,2-diamine
SMILESNc1ccc(Sc2ncco2)cc1N
InChIInChI=1S/C9H9N3OS/c10-7-2-1-6(5-8(7)11)14-9-12-3-4-13-9/h1-5H,10-11H2
InChIKeyXORJIJDHBWTOTH-UHFFFAOYSA-N
XLogP1.99
TPSA78.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-oxazol-2-ylsulfanyl)benzene-1,2-diamine?
The IUPAC name of 4-(1,3-oxazol-2-ylsulfanyl)benzene-1,2-diamine (CID 106921319) is 4-(1,3-oxazol-2-ylsulfanyl)benzene-1,2-diamine.
What is the SMILES notation for 4-(1,3-oxazol-2-ylsulfanyl)benzene-1,2-diamine?
The canonical SMILES for 4-(1,3-oxazol-2-ylsulfanyl)benzene-1,2-diamine is Nc1ccc(Sc2ncco2)cc1N.
What is the InChIKey of 4-(1,3-oxazol-2-ylsulfanyl)benzene-1,2-diamine?
The InChIKey is XORJIJDHBWTOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS/c10-7-2-1-6(5-8(7)11)14-9-12-3-4-13-9/h1-5H,10-11H2.
What are the key properties of 4-(1,3-oxazol-2-ylsulfanyl)benzene-1,2-diamine?
4-(1,3-oxazol-2-ylsulfanyl)benzene-1,2-diamine has a molecular weight of 207.26 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-oxazol-2-ylsulfanyl)benzene-1,2-diamine is sourced from PubChem (CID 106921319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).