4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide

C29H25N3O2S — CID 43888019

IUPAC4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
SMILESCC(NC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2cccc3ccccc23)cc1)c1ccccc1
InChIInChI=1S/C29H25N3O2S/c1-20(21-8-3-2-4-9-21)30-28(34)24-14-17-25(18-15-24)31-29(35)32-27(33)19-16-23-12-7-11-22-10-5-6-13-26(22)23/h2-20H,1H3,(H,30,34)(H2,31,32,33,35)/b19-16+
InChIKeyQMIFPZQQVXFRHR-KNTRCKAVSA-N
MW479.61 g/mol
LogP5.86
Rot. Bonds6

About 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide

4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide (PubChem CID 43888019) has the molecular formula C29H25N3O2S and a molecular weight of 479.61 g/mol. Its IUPAC name is 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide.

Molecular Properties

Compound Name4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
PubChem CID43888019
Molecular FormulaC29H25N3O2S
Molecular Weight479.61 g/mol
Exact Mass479.17
IUPAC Name4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
SMILESCC(NC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2cccc3ccccc23)cc1)c1ccccc1
InChIInChI=1S/C29H25N3O2S/c1-20(21-8-3-2-4-9-21)30-28(34)24-14-17-25(18-15-24)31-29(35)32-27(33)19-16-23-12-7-11-22-10-5-6-13-26(22)23/h2-20H,1H3,(H,30,34)(H2,31,32,33,35)/b19-16+
InChIKeyQMIFPZQQVXFRHR-KNTRCKAVSA-N
XLogP5.86
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.61
LogP ≤ 55.86
H-Bond Donors ≤ 53
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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Related Compounds

2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 6234194
methyl 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzoate
CID 6122361
N-butan-2-yl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide
CID 17199285
(E)-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6234757
4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide
CID 26158359
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 4949998
2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide
CID 6234982
2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
CID 6122169
N-(1-phenylethyl)-4-(3-phenylpropanoylcarbamothioylamino)benzamide
CID 43887903
4-benzamido-N-(1-phenylethyl)benzamide
CID 17153199
N-[4-[1-[[(E)-3-naphthalen-1-ylprop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 46595068
N-methyl-3-[4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]phenyl]propanamide
CID 54780923

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide?
The IUPAC name of 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide (CID 43888019) is 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide.
What is the SMILES notation for 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide?
The canonical SMILES for 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide is CC(NC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2cccc3ccccc23)cc1)c1ccccc1.
What is the InChIKey of 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide?
The InChIKey is QMIFPZQQVXFRHR-KNTRCKAVSA-N. The full InChI is InChI=1S/C29H25N3O2S/c1-20(21-8-3-2-4-9-21)30-28(34)24-14-17-25(18-15-24)31-29(35)32-27(33)19-16-23-12-7-11-22-10-5-6-13-26(22)23/h2-20H,1H3,(H,30,34)(H2,31,32,33,35)/b19-16+.
What are the key properties of 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide?
4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide has a molecular weight of 479.61 g/mol, XLogP of 5.86, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide is sourced from PubChem (CID 43888019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).