3-(1,3-benzoxazol-2-ylsulfanyl)-N'-hydroxybutanimidamide

C11H13N3O2S — CID 54945094

IUPAC3-(1,3-benzoxazol-2-ylsulfanyl)-N'-hydroxybutanimidamide
SMILESCC(C/C(N)=N/O)Sc1nc2ccccc2o1
InChIInChI=1S/C11H13N3O2S/c1-7(6-10(12)14-15)17-11-13-8-4-2-3-5-9(8)16-11/h2-5,7,15H,6H2,1H3,(H2,12,14)
InChIKeyPDSVXGZIABSTTJ-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.44
Rot. Bonds4

About 3-(1,3-benzoxazol-2-ylsulfanyl)-N'-hydroxybutanimidamide

3-(1,3-benzoxazol-2-ylsulfanyl)-N'-hydroxybutanimidamide (PubChem CID 54945094) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-ylsulfanyl)-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-ylsulfanyl)-N'-hydroxybutanimidamide
PubChem CID54945094
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name3-(1,3-benzoxazol-2-ylsulfanyl)-N'-hydroxybutanimidamide
SMILESCC(C/C(N)=N/O)Sc1nc2ccccc2o1
InChIInChI=1S/C11H13N3O2S/c1-7(6-10(12)14-15)17-11-13-8-4-2-3-5-9(8)16-11/h2-5,7,15H,6H2,1H3,(H2,12,14)
InChIKeyPDSVXGZIABSTTJ-UHFFFAOYSA-N
XLogP2.44
TPSA84.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzoxazol-2-ylsulfanyl)butan-1-amine
CID 60915392
3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybutanimidamide
CID 63223801
2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpentanamide
CID 64709546
3-(1,3-benzoxazol-2-ylsulfanyl)butan-2-ol
CID 79033827
4-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpentan-2-amine
CID 64702681
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
CID 1132680
3-(1,3-benzoxazol-2-ylsulfanyl)pentan-1-amine
CID 43530609
4-(1,3-benzoxazol-2-ylsulfanyl)-2-(ethylamino)-2-methylpentanoic acid
CID 64711271
2-(1,3-benzoxazol-2-ylsulfanyl)-N-methyl-2-phenylethanamine
CID 62578943
3-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylpropanimidamide
CID 62778782
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide
CID 9414816
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methoxypropyl)propan-1-amine
CID 62578737

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)-N'-hydroxybutanimidamide?
The IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)-N'-hydroxybutanimidamide (CID 54945094) is 3-(1,3-benzoxazol-2-ylsulfanyl)-N'-hydroxybutanimidamide.
What is the SMILES notation for 3-(1,3-benzoxazol-2-ylsulfanyl)-N'-hydroxybutanimidamide?
The canonical SMILES for 3-(1,3-benzoxazol-2-ylsulfanyl)-N'-hydroxybutanimidamide is CC(C/C(N)=N/O)Sc1nc2ccccc2o1.
What is the InChIKey of 3-(1,3-benzoxazol-2-ylsulfanyl)-N'-hydroxybutanimidamide?
The InChIKey is PDSVXGZIABSTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-7(6-10(12)14-15)17-11-13-8-4-2-3-5-9(8)16-11/h2-5,7,15H,6H2,1H3,(H2,12,14).
What are the key properties of 3-(1,3-benzoxazol-2-ylsulfanyl)-N'-hydroxybutanimidamide?
3-(1,3-benzoxazol-2-ylsulfanyl)-N'-hydroxybutanimidamide has a molecular weight of 251.31 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-ylsulfanyl)-N'-hydroxybutanimidamide is sourced from PubChem (CID 54945094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).