N'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-N-phenylbutanediamide

C16H17N3O2S — CID 6120513

IUPACN'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-N-phenylbutanediamide
SMILESCc1ccc(/C=N\NC(=O)CCC(=O)Nc2ccccc2)s1
InChIInChI=1S/C16H17N3O2S/c1-12-7-8-14(22-12)11-17-19-16(21)10-9-15(20)18-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,18,20)(H,19,21)/b17-11-
InChIKeyNDMRFDMXNHSBNJ-BOPFTXTBSA-N
MW315.40 g/mol
LogP2.93
Rot. Bonds6

About N'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-N-phenylbutanediamide

N'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-N-phenylbutanediamide (PubChem CID 6120513) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is N'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-N-phenylbutanediamide.

Molecular Properties

Compound NameN'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-N-phenylbutanediamide
PubChem CID6120513
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC NameN'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-N-phenylbutanediamide
SMILESCc1ccc(/C=N\NC(=O)CCC(=O)Nc2ccccc2)s1
InChIInChI=1S/C16H17N3O2S/c1-12-7-8-14(22-12)11-17-19-16(21)10-9-15(20)18-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,18,20)(H,19,21)/b17-11-
InChIKeyNDMRFDMXNHSBNJ-BOPFTXTBSA-N
XLogP2.93
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-3-phenylpropanamide
CID 5418164
N-(2,5-dimethylphenyl)-N'-[(5-methylthiophen-2-yl)methylideneamino]butanediamide
CID 3289546
N-[(5-methylthiophen-2-yl)methylideneamino]-4-(propanoylamino)benzamide
CID 832654
2-(1-adamantyl)-N-[(5-methylthiophen-2-yl)methylideneamino]acetamide
CID 3309267
N-(4-methylphenyl)-N'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]oxamide
CID 9156025
N'-[(E)-benzylideneamino]-N-phenyloctanediamide
CID 23863272
4-acetamido-N-[(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 910371
N'-[(2-fluorophenyl)methylideneamino]-N-(4-methylphenyl)butanediamide
CID 4619789
N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-2-(2-phenylphenoxy)acetamide
CID 6123716
1-(2-methylphenyl)-3-[(5-methylthiophen-2-yl)methylideneamino]urea
CID 4212852
2-(2,6-dimethylphenoxy)-N-[(5-methylthiophen-2-yl)methylideneamino]acetamide
CID 909240
2-(2-methoxyanilino)-N-[(5-methylthiophen-2-yl)methylideneamino]acetamide
CID 968305

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-N-phenylbutanediamide?
The IUPAC name of N'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-N-phenylbutanediamide (CID 6120513) is N'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-N-phenylbutanediamide.
What is the SMILES notation for N'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-N-phenylbutanediamide?
The canonical SMILES for N'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-N-phenylbutanediamide is Cc1ccc(/C=N\NC(=O)CCC(=O)Nc2ccccc2)s1.
What is the InChIKey of N'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-N-phenylbutanediamide?
The InChIKey is NDMRFDMXNHSBNJ-BOPFTXTBSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-12-7-8-14(22-12)11-17-19-16(21)10-9-15(20)18-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,18,20)(H,19,21)/b17-11-.
What are the key properties of N'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-N-phenylbutanediamide?
N'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-N-phenylbutanediamide has a molecular weight of 315.40 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-N-phenylbutanediamide is sourced from PubChem (CID 6120513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).