N-benzyl-N-methyl-2-(3-naphthalen-1-ylprop-2-enoylcarbamothioylamino)benzamide

C29H25N3O2S — CID 4937556

IUPACN-benzyl-N-methyl-2-(3-naphthalen-1-ylprop-2-enoylcarbamothioylamino)benzamide
SMILESCN(Cc1ccccc1)C(=O)c1ccccc1NC(=S)NC(=O)C=Cc1cccc2ccccc12
InChIInChI=1S/C29H25N3O2S/c1-32(20-21-10-3-2-4-11-21)28(34)25-16-7-8-17-26(25)30-29(35)31-27(33)19-18-23-14-9-13-22-12-5-6-15-24(22)23/h2-19H,20H2,1H3,(H2,30,31,33,35)
InChIKeyYWLCWUVGYLVRHW-UHFFFAOYSA-N
MW479.61 g/mol
LogP5.64
Rot. Bonds6

About N-benzyl-N-methyl-2-(3-naphthalen-1-ylprop-2-enoylcarbamothioylamino)benzamide

N-benzyl-N-methyl-2-(3-naphthalen-1-ylprop-2-enoylcarbamothioylamino)benzamide (PubChem CID 4937556) has the molecular formula C29H25N3O2S and a molecular weight of 479.61 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-(3-naphthalen-1-ylprop-2-enoylcarbamothioylamino)benzamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-(3-naphthalen-1-ylprop-2-enoylcarbamothioylamino)benzamide
PubChem CID4937556
Molecular FormulaC29H25N3O2S
Molecular Weight479.61 g/mol
Exact Mass479.17
IUPAC NameN-benzyl-N-methyl-2-(3-naphthalen-1-ylprop-2-enoylcarbamothioylamino)benzamide
SMILESCN(Cc1ccccc1)C(=O)c1ccccc1NC(=S)NC(=O)C=Cc1cccc2ccccc12
InChIInChI=1S/C29H25N3O2S/c1-32(20-21-10-3-2-4-11-21)28(34)25-16-7-8-17-26(25)30-29(35)31-27(33)19-18-23-14-9-13-22-12-5-6-15-24(22)23/h2-19H,20H2,1H3,(H2,30,31,33,35)
InChIKeyYWLCWUVGYLVRHW-UHFFFAOYSA-N
XLogP5.64
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.61
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-(3-naphthalen-1-ylprop-2-enoylcarbamothioylamino)benzamide?
The IUPAC name of N-benzyl-N-methyl-2-(3-naphthalen-1-ylprop-2-enoylcarbamothioylamino)benzamide (CID 4937556) is N-benzyl-N-methyl-2-(3-naphthalen-1-ylprop-2-enoylcarbamothioylamino)benzamide.
What is the SMILES notation for N-benzyl-N-methyl-2-(3-naphthalen-1-ylprop-2-enoylcarbamothioylamino)benzamide?
The canonical SMILES for N-benzyl-N-methyl-2-(3-naphthalen-1-ylprop-2-enoylcarbamothioylamino)benzamide is CN(Cc1ccccc1)C(=O)c1ccccc1NC(=S)NC(=O)C=Cc1cccc2ccccc12.
What is the InChIKey of N-benzyl-N-methyl-2-(3-naphthalen-1-ylprop-2-enoylcarbamothioylamino)benzamide?
The InChIKey is YWLCWUVGYLVRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O2S/c1-32(20-21-10-3-2-4-11-21)28(34)25-16-7-8-17-26(25)30-29(35)31-27(33)19-18-23-14-9-13-22-12-5-6-15-24(22)23/h2-19H,20H2,1H3,(H2,30,31,33,35).
What are the key properties of N-benzyl-N-methyl-2-(3-naphthalen-1-ylprop-2-enoylcarbamothioylamino)benzamide?
N-benzyl-N-methyl-2-(3-naphthalen-1-ylprop-2-enoylcarbamothioylamino)benzamide has a molecular weight of 479.61 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-(3-naphthalen-1-ylprop-2-enoylcarbamothioylamino)benzamide is sourced from PubChem (CID 4937556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).