2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylbutyl)butanamide

C15H25N3O2S — CID 76921572

IUPAC2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylbutyl)butanamide
SMILESCCCC(NC(=O)C(CC)(CC)C(N)=NO)c1cccs1
InChIInChI=1S/C15H25N3O2S/c1-4-8-11(12-9-7-10-21-12)17-14(19)15(5-2,6-3)13(16)18-20/h7,9-11,20H,4-6,8H2,1-3H3,(H2,16,18)(H,17,19)
InChIKeyNMRBQFBXBYQLQC-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.26
Rot. Bonds8

About 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylbutyl)butanamide

2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylbutyl)butanamide (PubChem CID 76921572) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylbutyl)butanamide.

Molecular Properties

Compound Name2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylbutyl)butanamide
PubChem CID76921572
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylbutyl)butanamide
SMILESCCCC(NC(=O)C(CC)(CC)C(N)=NO)c1cccs1
InChIInChI=1S/C15H25N3O2S/c1-4-8-11(12-9-7-10-21-12)17-14(19)15(5-2,6-3)13(16)18-20/h7,9-11,20H,4-6,8H2,1-3H3,(H2,16,18)(H,17,19)
InChIKeyNMRBQFBXBYQLQC-UHFFFAOYSA-N
XLogP3.26
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.26
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

3-amino-3-sulfanylidene-N-(1-thiophen-2-ylbutyl)propanamide
CID 55134581
N'-hydroxy-2-(1-thiophen-2-ylbutylamino)ethanimidamide
CID 77031722
3-oxo-3-(1-thiophen-2-ylbutylamino)propanoic acid
CID 62231148
2,2-difluoro-N-(1-thiophen-2-ylbutyl)acetamide
CID 103515707
2-(aminomethyl)-N-(1-thiophen-2-ylbutyl)butanamide
CID 65229248
2-methyl-3-(methylamino)-N-(1-thiophen-2-ylbutyl)propanamide
CID 79203080
2-cyclopentyl-1-(1-thiophen-2-ylbutyl)guanidine
CID 62370058
2-methyl-2-(1-thiophen-2-ylbutylamino)propanoic acid
CID 114996883
2-bromo-N-(1-thiophen-2-ylbutyl)propanamide
CID 107904985
2-methyl-2-piperazin-1-yl-N-(1-thiophen-2-ylbutyl)propanamide
CID 80547520
6-amino-N-(1-thiophen-2-ylbutyl)pyridazine-3-carboxamide
CID 62161925
(2S)-4-amino-4-oxo-2-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid
CID 63719214

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylbutyl)butanamide?
The IUPAC name of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylbutyl)butanamide (CID 76921572) is 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylbutyl)butanamide.
What is the SMILES notation for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylbutyl)butanamide?
The canonical SMILES for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylbutyl)butanamide is CCCC(NC(=O)C(CC)(CC)C(N)=NO)c1cccs1.
What is the InChIKey of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylbutyl)butanamide?
The InChIKey is NMRBQFBXBYQLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-4-8-11(12-9-7-10-21-12)17-14(19)15(5-2,6-3)13(16)18-20/h7,9-11,20H,4-6,8H2,1-3H3,(H2,16,18)(H,17,19).
What are the key properties of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylbutyl)butanamide?
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylbutyl)butanamide has a molecular weight of 311.45 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylbutyl)butanamide is sourced from PubChem (CID 76921572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).