3-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-hydroxyimino-2-methylpropanamide

C12H19N3O2S — CID 76926296

IUPAC3-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-hydroxyimino-2-methylpropanamide
SMILESCc1cc(C(C)NC(=O)C(C)C(N)=NO)c(C)s1
InChIInChI=1S/C12H19N3O2S/c1-6-5-10(9(4)18-6)8(3)14-12(16)7(2)11(13)15-17/h5,7-8,17H,1-4H3,(H2,13,15)(H,14,16)
InChIKeyRGWNFDFJIAFIGG-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.92
Rot. Bonds4

About 3-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-hydroxyimino-2-methylpropanamide

3-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-hydroxyimino-2-methylpropanamide (PubChem CID 76926296) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-hydroxyimino-2-methylpropanamide.

Molecular Properties

Compound Name3-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-hydroxyimino-2-methylpropanamide
PubChem CID76926296
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name3-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-hydroxyimino-2-methylpropanamide
SMILESCc1cc(C(C)NC(=O)C(C)C(N)=NO)c(C)s1
InChIInChI=1S/C12H19N3O2S/c1-6-5-10(9(4)18-6)8(3)14-12(16)7(2)11(13)15-17/h5,7-8,17H,1-4H3,(H2,13,15)(H,14,16)
InChIKeyRGWNFDFJIAFIGG-UHFFFAOYSA-N
XLogP1.92
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.92
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

(2S)-2-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylbutanamide
CID 61154263
1,3-bis[1-(2,5-dimethylthiophen-3-yl)ethyl]urea
CID 71897547
3-amino-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-4-oxobutanoic acid
CID 64894505
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76921300
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide
CID 80598884
3-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]-3-hydroxyimino-2-methylpropanamide
CID 76925998
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-hydroxy-2-methylpropanamide
CID 104936594
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 71940856
2-(azetidin-3-yl)-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]propanamide
CID 116675057
N-[2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]ethyl]-2-methylpropanamide
CID 86931458
(2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide
CID 124592558
N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-1-oxopropan-2-yl]furan-3-carboxamide
CID 94032663

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-hydroxyimino-2-methylpropanamide?
The IUPAC name of 3-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-hydroxyimino-2-methylpropanamide (CID 76926296) is 3-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-hydroxyimino-2-methylpropanamide.
What is the SMILES notation for 3-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-hydroxyimino-2-methylpropanamide?
The canonical SMILES for 3-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-hydroxyimino-2-methylpropanamide is Cc1cc(C(C)NC(=O)C(C)C(N)=NO)c(C)s1.
What is the InChIKey of 3-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-hydroxyimino-2-methylpropanamide?
The InChIKey is RGWNFDFJIAFIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-6-5-10(9(4)18-6)8(3)14-12(16)7(2)11(13)15-17/h5,7-8,17H,1-4H3,(H2,13,15)(H,14,16).
What are the key properties of 3-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-hydroxyimino-2-methylpropanamide?
3-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-hydroxyimino-2-methylpropanamide has a molecular weight of 269.37 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-hydroxyimino-2-methylpropanamide is sourced from PubChem (CID 76926296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).