2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide

C14H23N3O2S — CID 76921352

IUPAC2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide
SMILESCCC(CC)(C(=O)NC(C)c1ccc(C)s1)C(N)=NO
InChIInChI=1S/C14H23N3O2S/c1-5-14(6-2,12(15)17-19)13(18)16-10(4)11-8-7-9(3)20-11/h7-8,10,19H,5-6H2,1-4H3,(H2,15,17)(H,16,18)
InChIKeyIQBVUYQXXNDEDT-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.79
Rot. Bonds6

About 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide

2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide (PubChem CID 76921352) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide.

Molecular Properties

Compound Name2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide
PubChem CID76921352
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide
SMILESCCC(CC)(C(=O)NC(C)c1ccc(C)s1)C(N)=NO
InChIInChI=1S/C14H23N3O2S/c1-5-14(6-2,12(15)17-19)13(18)16-10(4)11-8-7-9(3)20-11/h7-8,10,19H,5-6H2,1-4H3,(H2,15,17)(H,16,18)
InChIKeyIQBVUYQXXNDEDT-UHFFFAOYSA-N
XLogP2.79
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.79
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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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide?
The IUPAC name of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide (CID 76921352) is 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide.
What is the SMILES notation for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide?
The canonical SMILES for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide is CCC(CC)(C(=O)NC(C)c1ccc(C)s1)C(N)=NO.
What is the InChIKey of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide?
The InChIKey is IQBVUYQXXNDEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-5-14(6-2,12(15)17-19)13(18)16-10(4)11-8-7-9(3)20-11/h7-8,10,19H,5-6H2,1-4H3,(H2,15,17)(H,16,18).
What are the key properties of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide?
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide has a molecular weight of 297.42 g/mol, XLogP of 2.79, 6 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-(5-methylthiophen-2-yl)ethyl]butanamide is sourced from PubChem (CID 76921352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).