3-amino-N-(2,5-dimethylphenyl)-3-hydroxyimino-2-(thiophen-2-ylmethyl)propanamide

C16H19N3O2S — CID 3171661

IUPAC3-amino-N-(2,5-dimethylphenyl)-3-hydroxyimino-2-(thiophen-2-ylmethyl)propanamide
SMILESCc1ccc(C)c(NC(=O)C(Cc2cccs2)C(N)=NO)c1
InChIInChI=1S/C16H19N3O2S/c1-10-5-6-11(2)14(8-10)18-16(20)13(15(17)19-21)9-12-4-3-7-22-12/h3-8,13,21H,9H2,1-2H3,(H2,17,19)(H,18,20)
InChIKeyNXFFXDOTNNNPQU-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.91
Rot. Bonds5

About 3-amino-N-(2,5-dimethylphenyl)-3-hydroxyimino-2-(thiophen-2-ylmethyl)propanamide

3-amino-N-(2,5-dimethylphenyl)-3-hydroxyimino-2-(thiophen-2-ylmethyl)propanamide (PubChem CID 3171661) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 3-amino-N-(2,5-dimethylphenyl)-3-hydroxyimino-2-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-amino-N-(2,5-dimethylphenyl)-3-hydroxyimino-2-(thiophen-2-ylmethyl)propanamide
PubChem CID3171661
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name3-amino-N-(2,5-dimethylphenyl)-3-hydroxyimino-2-(thiophen-2-ylmethyl)propanamide
SMILESCc1ccc(C)c(NC(=O)C(Cc2cccs2)C(N)=NO)c1
InChIInChI=1S/C16H19N3O2S/c1-10-5-6-11(2)14(8-10)18-16(20)13(15(17)19-21)9-12-4-3-7-22-12/h3-8,13,21H,9H2,1-2H3,(H2,17,19)(H,18,20)
InChIKeyNXFFXDOTNNNPQU-UHFFFAOYSA-N
XLogP2.91
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.91
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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Related Compounds

(3Z)-3-amino-3-hydroxyimino-N-(2-methoxyphenyl)-2-(thiophen-2-ylmethyl)propanamide
CID 43811524
N-(5-fluoro-2-methylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76926207
N-(2,4-dimethylphenyl)-2-(2H-tetrazol-5-yl)-3-thiophen-2-ylpropanamide
CID 23913595
N-[(2,5-dimethylphenyl)carbamoyl]thiophene-2-carboxamide
CID 110866335
2-(2,5-dimethylphenyl)-3-thiophen-2-ylpropanoic acid
CID 83951542
N-(2,5-dimethylphenyl)thiophene-2-carboxamide;ethane
CID 143815290
[2-(2,5-dimethylanilino)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8965622
2-[(E)-[amino(thiophen-2-yl)methylidene]amino]oxy-N-(2,5-dimethylphenyl)acetamide
CID 51228208
N-(2-fluoro-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76926222
N-(2,5-dimethylphenyl)-3-[(2-thiophen-2-ylacetyl)hydrazinylidene]butanamide
CID 3567082
2-chloro-N-(2,5-dimethylphenyl)propanamide
CID 25218955
(2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 41235014

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2,5-dimethylphenyl)-3-hydroxyimino-2-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 3-amino-N-(2,5-dimethylphenyl)-3-hydroxyimino-2-(thiophen-2-ylmethyl)propanamide (CID 3171661) is 3-amino-N-(2,5-dimethylphenyl)-3-hydroxyimino-2-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 3-amino-N-(2,5-dimethylphenyl)-3-hydroxyimino-2-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 3-amino-N-(2,5-dimethylphenyl)-3-hydroxyimino-2-(thiophen-2-ylmethyl)propanamide is Cc1ccc(C)c(NC(=O)C(Cc2cccs2)C(N)=NO)c1.
What is the InChIKey of 3-amino-N-(2,5-dimethylphenyl)-3-hydroxyimino-2-(thiophen-2-ylmethyl)propanamide?
The InChIKey is NXFFXDOTNNNPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-10-5-6-11(2)14(8-10)18-16(20)13(15(17)19-21)9-12-4-3-7-22-12/h3-8,13,21H,9H2,1-2H3,(H2,17,19)(H,18,20).
What are the key properties of 3-amino-N-(2,5-dimethylphenyl)-3-hydroxyimino-2-(thiophen-2-ylmethyl)propanamide?
3-amino-N-(2,5-dimethylphenyl)-3-hydroxyimino-2-(thiophen-2-ylmethyl)propanamide has a molecular weight of 317.41 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2,5-dimethylphenyl)-3-hydroxyimino-2-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 3171661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).