3-methyl-N-[(3-methylthiophen-2-yl)methylideneamino]butanamide

C11H16N2OS — CID 3481612

IUPAC3-methyl-N-[(3-methylthiophen-2-yl)methylideneamino]butanamide
SMILESCc1ccsc1C=NNC(=O)CC(C)C
InChIInChI=1S/C11H16N2OS/c1-8(2)6-11(14)13-12-7-10-9(3)4-5-15-10/h4-5,7-8H,6H2,1-3H3,(H,13,14)
InChIKeyVNLXGPIKHUWLQC-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.55
Rot. Bonds4

About 3-methyl-N-[(3-methylthiophen-2-yl)methylideneamino]butanamide

3-methyl-N-[(3-methylthiophen-2-yl)methylideneamino]butanamide (PubChem CID 3481612) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 3-methyl-N-[(3-methylthiophen-2-yl)methylideneamino]butanamide.

Molecular Properties

Compound Name3-methyl-N-[(3-methylthiophen-2-yl)methylideneamino]butanamide
PubChem CID3481612
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name3-methyl-N-[(3-methylthiophen-2-yl)methylideneamino]butanamide
SMILESCc1ccsc1C=NNC(=O)CC(C)C
InChIInChI=1S/C11H16N2OS/c1-8(2)6-11(14)13-12-7-10-9(3)4-5-15-10/h4-5,7-8H,6H2,1-3H3,(H,13,14)
InChIKeyVNLXGPIKHUWLQC-UHFFFAOYSA-N
XLogP2.55
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[(Z)-(3-methylthiophen-2-yl)methylideneamino]butanediamide
CID 6385345
N-[(E)-(3-methylthiophen-2-yl)methylideneamino]pentanamide
CID 6873587
2-(4-butan-2-ylphenoxy)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 4923323
2-(2,6-dimethylphenoxy)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 909241
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 9121577
N-[2-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]-2-phenylacetamide
CID 43948582
2-(3,4-dimethylphenoxy)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 6023409
N-[(3-methylthiophen-2-yl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
CID 671297
N',N'-diethyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]oxamide
CID 94846890
4-(3-methylbutoxy)-N-[(3-methylthiophen-2-yl)methylideneamino]benzamide
CID 4927369
N'-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-(4-propan-2-ylphenyl)oxamide
CID 94846881
3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]propanamide
CID 7064167

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(3-methylthiophen-2-yl)methylideneamino]butanamide?
The IUPAC name of 3-methyl-N-[(3-methylthiophen-2-yl)methylideneamino]butanamide (CID 3481612) is 3-methyl-N-[(3-methylthiophen-2-yl)methylideneamino]butanamide.
What is the SMILES notation for 3-methyl-N-[(3-methylthiophen-2-yl)methylideneamino]butanamide?
The canonical SMILES for 3-methyl-N-[(3-methylthiophen-2-yl)methylideneamino]butanamide is Cc1ccsc1C=NNC(=O)CC(C)C.
What is the InChIKey of 3-methyl-N-[(3-methylthiophen-2-yl)methylideneamino]butanamide?
The InChIKey is VNLXGPIKHUWLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-8(2)6-11(14)13-12-7-10-9(3)4-5-15-10/h4-5,7-8H,6H2,1-3H3,(H,13,14).
What are the key properties of 3-methyl-N-[(3-methylthiophen-2-yl)methylideneamino]butanamide?
3-methyl-N-[(3-methylthiophen-2-yl)methylideneamino]butanamide has a molecular weight of 224.33 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(3-methylthiophen-2-yl)methylideneamino]butanamide is sourced from PubChem (CID 3481612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).