(3Z)-3-amino-3-hydroxyimino-N-(1-thiophen-2-ylethyl)propanamide

C9H13N3O2S — CID 43534491

IUPAC(3Z)-3-amino-3-hydroxyimino-N-(1-thiophen-2-ylethyl)propanamide
SMILESCC(NC(=O)C/C(N)=N/O)c1cccs1
InChIInChI=1S/C9H13N3O2S/c1-6(7-3-2-4-15-7)11-9(13)5-8(10)12-14/h2-4,6,14H,5H2,1H3,(H2,10,12)(H,11,13)
InChIKeyXKDDYEDJHGPUFU-UHFFFAOYSA-N
MW227.29 g/mol
LogP1.06
Rot. Bonds4

About (3Z)-3-amino-3-hydroxyimino-N-(1-thiophen-2-ylethyl)propanamide

(3Z)-3-amino-3-hydroxyimino-N-(1-thiophen-2-ylethyl)propanamide (PubChem CID 43534491) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is (3Z)-3-amino-3-hydroxyimino-N-(1-thiophen-2-ylethyl)propanamide.

Molecular Properties

Compound Name(3Z)-3-amino-3-hydroxyimino-N-(1-thiophen-2-ylethyl)propanamide
PubChem CID43534491
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name(3Z)-3-amino-3-hydroxyimino-N-(1-thiophen-2-ylethyl)propanamide
SMILESCC(NC(=O)C/C(N)=N/O)c1cccs1
InChIInChI=1S/C9H13N3O2S/c1-6(7-3-2-4-15-7)11-9(13)5-8(10)12-14/h2-4,6,14H,5H2,1H3,(H2,10,12)(H,11,13)
InChIKeyXKDDYEDJHGPUFU-UHFFFAOYSA-N
XLogP1.06
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-amino-3-hydroxyimino-N-(1-thiophen-2-ylethyl)propanamide?
The IUPAC name of (3Z)-3-amino-3-hydroxyimino-N-(1-thiophen-2-ylethyl)propanamide (CID 43534491) is (3Z)-3-amino-3-hydroxyimino-N-(1-thiophen-2-ylethyl)propanamide.
What is the SMILES notation for (3Z)-3-amino-3-hydroxyimino-N-(1-thiophen-2-ylethyl)propanamide?
The canonical SMILES for (3Z)-3-amino-3-hydroxyimino-N-(1-thiophen-2-ylethyl)propanamide is CC(NC(=O)C/C(N)=N/O)c1cccs1.
What is the InChIKey of (3Z)-3-amino-3-hydroxyimino-N-(1-thiophen-2-ylethyl)propanamide?
The InChIKey is XKDDYEDJHGPUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-6(7-3-2-4-15-7)11-9(13)5-8(10)12-14/h2-4,6,14H,5H2,1H3,(H2,10,12)(H,11,13).
What are the key properties of (3Z)-3-amino-3-hydroxyimino-N-(1-thiophen-2-ylethyl)propanamide?
(3Z)-3-amino-3-hydroxyimino-N-(1-thiophen-2-ylethyl)propanamide has a molecular weight of 227.29 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-amino-3-hydroxyimino-N-(1-thiophen-2-ylethyl)propanamide is sourced from PubChem (CID 43534491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).