N-(2,5-dimethylphenyl)-N'-[(5-methylthiophen-2-yl)methylideneamino]butanediamide

C18H21N3O2S — CID 3289546

IUPACN-(2,5-dimethylphenyl)-N'-[(5-methylthiophen-2-yl)methylideneamino]butanediamide
SMILESCc1ccc(C)c(NC(=O)CCC(=O)NN=Cc2ccc(C)s2)c1
InChIInChI=1S/C18H21N3O2S/c1-12-4-5-13(2)16(10-12)20-17(22)8-9-18(23)21-19-11-15-7-6-14(3)24-15/h4-7,10-11H,8-9H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyBIEVOBZPYUUSKS-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.54
Rot. Bonds6

About N-(2,5-dimethylphenyl)-N'-[(5-methylthiophen-2-yl)methylideneamino]butanediamide

N-(2,5-dimethylphenyl)-N'-[(5-methylthiophen-2-yl)methylideneamino]butanediamide (PubChem CID 3289546) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-N'-[(5-methylthiophen-2-yl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-N'-[(5-methylthiophen-2-yl)methylideneamino]butanediamide
PubChem CID3289546
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC NameN-(2,5-dimethylphenyl)-N'-[(5-methylthiophen-2-yl)methylideneamino]butanediamide
SMILESCc1ccc(C)c(NC(=O)CCC(=O)NN=Cc2ccc(C)s2)c1
InChIInChI=1S/C18H21N3O2S/c1-12-4-5-13(2)16(10-12)20-17(22)8-9-18(23)21-19-11-15-7-6-14(3)24-15/h4-7,10-11H,8-9H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyBIEVOBZPYUUSKS-UHFFFAOYSA-N
XLogP3.54
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.54
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'-[[4-[[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide
CID 3604245
N'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-N-phenylbutanediamide
CID 6120513
N'-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N-(2,5-dimethylphenyl)butanediamide
CID 135560200
N-(2,5-dimethylphenyl)-N'-(furan-2-ylmethylideneamino)butanediamide
CID 3289300
N-(2,5-dimethylphenyl)-N'-[(4-methoxyphenyl)methylideneamino]butanediamide
CID 3286150
N-(2,5-dimethylphenyl)-N'-(naphthalen-2-ylmethylideneamino)butanediamide
CID 3297103
N-(2,5-dimethylphenyl)-N'-[(2-ethoxyphenyl)methylideneamino]butanediamide
CID 3297111
N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-3-phenylpropanamide
CID 5418164
N-(2,5-dimethylphenyl)-N'-[(4-methoxy-2-methylphenyl)methylideneamino]butanediamide
CID 4290564
N-(2,5-dimethylphenyl)-N'-[(2-propoxyphenyl)methylideneamino]butanediamide
CID 5197278
1-(2-methylphenyl)-3-[(5-methylthiophen-2-yl)methylideneamino]urea
CID 4212852
N-(2,5-dimethylphenyl)-N'-[(2-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 3297104

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-N'-[(5-methylthiophen-2-yl)methylideneamino]butanediamide?
The IUPAC name of N-(2,5-dimethylphenyl)-N'-[(5-methylthiophen-2-yl)methylideneamino]butanediamide (CID 3289546) is N-(2,5-dimethylphenyl)-N'-[(5-methylthiophen-2-yl)methylideneamino]butanediamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-N'-[(5-methylthiophen-2-yl)methylideneamino]butanediamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-N'-[(5-methylthiophen-2-yl)methylideneamino]butanediamide is Cc1ccc(C)c(NC(=O)CCC(=O)NN=Cc2ccc(C)s2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-N'-[(5-methylthiophen-2-yl)methylideneamino]butanediamide?
The InChIKey is BIEVOBZPYUUSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-12-4-5-13(2)16(10-12)20-17(22)8-9-18(23)21-19-11-15-7-6-14(3)24-15/h4-7,10-11H,8-9H2,1-3H3,(H,20,22)(H,21,23).
What are the key properties of N-(2,5-dimethylphenyl)-N'-[(5-methylthiophen-2-yl)methylideneamino]butanediamide?
N-(2,5-dimethylphenyl)-N'-[(5-methylthiophen-2-yl)methylideneamino]butanediamide has a molecular weight of 343.45 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-N'-[(5-methylthiophen-2-yl)methylideneamino]butanediamide is sourced from PubChem (CID 3289546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).