3-amino-3-hydroxyimino-2,2-dimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]propanamide

C12H19N3O2S — CID 76921299

IUPAC3-amino-3-hydroxyimino-2,2-dimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]propanamide
SMILESCc1ccc(C(C)NC(=O)C(C)(C)C(N)=NO)s1
InChIInChI=1S/C12H19N3O2S/c1-7-5-6-9(18-7)8(2)14-11(16)12(3,4)10(13)15-17/h5-6,8,17H,1-4H3,(H2,13,15)(H,14,16)
InChIKeyLPAMTZWYAHPQNB-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.01
Rot. Bonds4

About 3-amino-3-hydroxyimino-2,2-dimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]propanamide

3-amino-3-hydroxyimino-2,2-dimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]propanamide (PubChem CID 76921299) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-amino-3-hydroxyimino-2,2-dimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-amino-3-hydroxyimino-2,2-dimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]propanamide
PubChem CID76921299
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name3-amino-3-hydroxyimino-2,2-dimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]propanamide
SMILESCc1ccc(C(C)NC(=O)C(C)(C)C(N)=NO)s1
InChIInChI=1S/C12H19N3O2S/c1-7-5-6-9(18-7)8(2)14-11(16)12(3,4)10(13)15-17/h5-6,8,17H,1-4H3,(H2,13,15)(H,14,16)
InChIKeyLPAMTZWYAHPQNB-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
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

2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide
CID 76921352
3-amino-2,2,3-trimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide
CID 65269980
1-(5-methylthiophen-2-yl)ethylurea
CID 61356567
2-amino-2-ethyl-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide
CID 79812423
3-amino-3-hydroxyimino-2,2-dimethyl-N-[1-(5-methylfuran-2-yl)ethyl]propanamide
CID 76921566
3-amino-N-[1-(4-bromophenyl)ethyl]-3-hydroxyimino-2,2-dimethylpropanamide
CID 76921569
1-(5-methylthiophen-2-yl)ethylthiourea
CID 61473975
(2S)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 61476029
(2S)-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]propanoic acid
CID 54953706
(2S)-2-amino-4-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]pentanamide
CID 54954200
N-(2-amino-2-sulfanylideneethyl)-N'-[1-(5-methylthiophen-2-yl)ethyl]oxamide
CID 54953645
4-[1-(5-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid
CID 61473130

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-hydroxyimino-2,2-dimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]propanamide?
The IUPAC name of 3-amino-3-hydroxyimino-2,2-dimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]propanamide (CID 76921299) is 3-amino-3-hydroxyimino-2,2-dimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]propanamide.
What is the SMILES notation for 3-amino-3-hydroxyimino-2,2-dimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]propanamide?
The canonical SMILES for 3-amino-3-hydroxyimino-2,2-dimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]propanamide is Cc1ccc(C(C)NC(=O)C(C)(C)C(N)=NO)s1.
What is the InChIKey of 3-amino-3-hydroxyimino-2,2-dimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]propanamide?
The InChIKey is LPAMTZWYAHPQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-7-5-6-9(18-7)8(2)14-11(16)12(3,4)10(13)15-17/h5-6,8,17H,1-4H3,(H2,13,15)(H,14,16).
What are the key properties of 3-amino-3-hydroxyimino-2,2-dimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]propanamide?
3-amino-3-hydroxyimino-2,2-dimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]propanamide has a molecular weight of 269.37 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-hydroxyimino-2,2-dimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]propanamide is sourced from PubChem (CID 76921299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).