2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methylthiophen-2-yl)methyl]butanamide

C11H17N3O2S — CID 55029669

IUPAC2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methylthiophen-2-yl)methyl]butanamide
SMILESCCC(C(=O)NCc1ccc(C)s1)/C(N)=N/O
InChIInChI=1S/C11H17N3O2S/c1-3-9(10(12)14-16)11(15)13-6-8-5-4-7(2)17-8/h4-5,9,16H,3,6H2,1-2H3,(H2,12,14)(H,13,15)
InChIKeyIXBDBMYPTFVTQW-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.45
Rot. Bonds5

About 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methylthiophen-2-yl)methyl]butanamide

2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methylthiophen-2-yl)methyl]butanamide (PubChem CID 55029669) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methylthiophen-2-yl)methyl]butanamide.

Molecular Properties

Compound Name2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methylthiophen-2-yl)methyl]butanamide
PubChem CID55029669
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methylthiophen-2-yl)methyl]butanamide
SMILESCCC(C(=O)NCc1ccc(C)s1)/C(N)=N/O
InChIInChI=1S/C11H17N3O2S/c1-3-9(10(12)14-16)11(15)13-6-8-5-4-7(2)17-8/h4-5,9,16H,3,6H2,1-2H3,(H2,12,14)(H,13,15)
InChIKeyIXBDBMYPTFVTQW-UHFFFAOYSA-N
XLogP1.45
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.45
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-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methylthiophen-2-yl)methyl]butanamide?
The IUPAC name of 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methylthiophen-2-yl)methyl]butanamide (CID 55029669) is 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methylthiophen-2-yl)methyl]butanamide.
What is the SMILES notation for 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methylthiophen-2-yl)methyl]butanamide?
The canonical SMILES for 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methylthiophen-2-yl)methyl]butanamide is CCC(C(=O)NCc1ccc(C)s1)/C(N)=N/O.
What is the InChIKey of 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methylthiophen-2-yl)methyl]butanamide?
The InChIKey is IXBDBMYPTFVTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-3-9(10(12)14-16)11(15)13-6-8-5-4-7(2)17-8/h4-5,9,16H,3,6H2,1-2H3,(H2,12,14)(H,13,15).
What are the key properties of 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methylthiophen-2-yl)methyl]butanamide?
2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methylthiophen-2-yl)methyl]butanamide has a molecular weight of 255.34 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methylthiophen-2-yl)methyl]butanamide is sourced from PubChem (CID 55029669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).