N,N'-bis(2-methylphenyl)-2-[(5-methylthiophen-2-yl)methylidene]propanediamide

C23H22N2O2S — CID 9446875

IUPACN,N'-bis(2-methylphenyl)-2-[(5-methylthiophen-2-yl)methylidene]propanediamide
SMILESCc1ccc(C=C(C(=O)Nc2ccccc2C)C(=O)Nc2ccccc2C)s1
InChIInChI=1S/C23H22N2O2S/c1-15-8-4-6-10-20(15)24-22(26)19(14-18-13-12-17(3)28-18)23(27)25-21-11-7-5-9-16(21)2/h4-14H,1-3H3,(H,24,26)(H,25,27)
InChIKeyFRXGTYYJWXDZKA-UHFFFAOYSA-N
MW390.51 g/mol
LogP5.33
Rot. Bonds5

About N,N'-bis(2-methylphenyl)-2-[(5-methylthiophen-2-yl)methylidene]propanediamide

N,N'-bis(2-methylphenyl)-2-[(5-methylthiophen-2-yl)methylidene]propanediamide (PubChem CID 9446875) has the molecular formula C23H22N2O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is N,N'-bis(2-methylphenyl)-2-[(5-methylthiophen-2-yl)methylidene]propanediamide.

Molecular Properties

Compound NameN,N'-bis(2-methylphenyl)-2-[(5-methylthiophen-2-yl)methylidene]propanediamide
PubChem CID9446875
Molecular FormulaC23H22N2O2S
Molecular Weight390.51 g/mol
Exact Mass390.14
IUPAC NameN,N'-bis(2-methylphenyl)-2-[(5-methylthiophen-2-yl)methylidene]propanediamide
SMILESCc1ccc(C=C(C(=O)Nc2ccccc2C)C(=O)Nc2ccccc2C)s1
InChIInChI=1S/C23H22N2O2S/c1-15-8-4-6-10-20(15)24-22(26)19(14-18-13-12-17(3)28-18)23(27)25-21-11-7-5-9-16(21)2/h4-14H,1-3H3,(H,24,26)(H,25,27)
InChIKeyFRXGTYYJWXDZKA-UHFFFAOYSA-N
XLogP5.33
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.51
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-methylphenyl)-2-[(5-methylthiophen-2-yl)methylidene]propanediamide?
The IUPAC name of N,N'-bis(2-methylphenyl)-2-[(5-methylthiophen-2-yl)methylidene]propanediamide (CID 9446875) is N,N'-bis(2-methylphenyl)-2-[(5-methylthiophen-2-yl)methylidene]propanediamide.
What is the SMILES notation for N,N'-bis(2-methylphenyl)-2-[(5-methylthiophen-2-yl)methylidene]propanediamide?
The canonical SMILES for N,N'-bis(2-methylphenyl)-2-[(5-methylthiophen-2-yl)methylidene]propanediamide is Cc1ccc(C=C(C(=O)Nc2ccccc2C)C(=O)Nc2ccccc2C)s1.
What is the InChIKey of N,N'-bis(2-methylphenyl)-2-[(5-methylthiophen-2-yl)methylidene]propanediamide?
The InChIKey is FRXGTYYJWXDZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2S/c1-15-8-4-6-10-20(15)24-22(26)19(14-18-13-12-17(3)28-18)23(27)25-21-11-7-5-9-16(21)2/h4-14H,1-3H3,(H,24,26)(H,25,27).
What are the key properties of N,N'-bis(2-methylphenyl)-2-[(5-methylthiophen-2-yl)methylidene]propanediamide?
N,N'-bis(2-methylphenyl)-2-[(5-methylthiophen-2-yl)methylidene]propanediamide has a molecular weight of 390.51 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-methylphenyl)-2-[(5-methylthiophen-2-yl)methylidene]propanediamide is sourced from PubChem (CID 9446875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).