N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide

C15H25N3O2S — CID 76921300

IUPACN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
SMILESCCC(CC)(C(=O)NC(C)c1cc(C)sc1C)C(N)=NO
InChIInChI=1S/C15H25N3O2S/c1-6-15(7-2,13(16)18-20)14(19)17-10(4)12-8-9(3)21-11(12)5/h8,10,20H,6-7H2,1-5H3,(H2,16,18)(H,17,19)
InChIKeyAZIQLPXEBONOHA-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.09
Rot. Bonds6

About N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide

N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide (PubChem CID 76921300) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide.

Molecular Properties

Compound NameN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
PubChem CID76921300
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC NameN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
SMILESCCC(CC)(C(=O)NC(C)c1cc(C)sc1C)C(N)=NO
InChIInChI=1S/C15H25N3O2S/c1-6-15(7-2,13(16)18-20)14(19)17-10(4)12-8-9(3)21-11(12)5/h8,10,20H,6-7H2,1-5H3,(H2,16,18)(H,17,19)
InChIKeyAZIQLPXEBONOHA-UHFFFAOYSA-N
XLogP3.09
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.09
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
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-hydroxy-2-methylpropanamide
CID 104936594
3-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-hydroxyimino-2-methylpropanamide
CID 76926296
1,3-bis[1-(2,5-dimethylthiophen-3-yl)ethyl]urea
CID 71897547
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-methylpentan-3-yl)butanamide
CID 76921401
(2S)-2-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylbutanamide
CID 61154263
3-amino-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-4-oxobutanoic acid
CID 64894505
(2R)-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]pentanoic acid
CID 107566505
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide
CID 80598884
ethyl 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]propanoate
CID 61498588
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-hydroxypentanamide
CID 79204774
N-(3,5-dimethylphenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76919947

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide?
The IUPAC name of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide (CID 76921300) is N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide.
What is the SMILES notation for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide?
The canonical SMILES for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide is CCC(CC)(C(=O)NC(C)c1cc(C)sc1C)C(N)=NO.
What is the InChIKey of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide?
The InChIKey is AZIQLPXEBONOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-6-15(7-2,13(16)18-20)14(19)17-10(4)12-8-9(3)21-11(12)5/h8,10,20H,6-7H2,1-5H3,(H2,16,18)(H,17,19).
What are the key properties of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide?
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide has a molecular weight of 311.45 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide is sourced from PubChem (CID 76921300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).