2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide

C24H23N3O2S — CID 6234982

IUPAC2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccccc1NC(=S)NC(=O)/C=C/c1cccc2ccccc12
InChIInChI=1S/C24H23N3O2S/c1-16(2)25-23(29)20-12-5-6-13-21(20)26-24(30)27-22(28)15-14-18-10-7-9-17-8-3-4-11-19(17)18/h3-16H,1-2H3,(H,25,29)(H2,26,27,28,30)/b15-14+
InChIKeyVQVNYCNSTKWLLG-CCEZHUSRSA-N
MW417.53 g/mol
LogP4.50
Rot. Bonds5

About 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide

2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide (PubChem CID 6234982) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide
PubChem CID6234982
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccccc1NC(=S)NC(=O)/C=C/c1cccc2ccccc12
InChIInChI=1S/C24H23N3O2S/c1-16(2)25-23(29)20-12-5-6-13-21(20)26-24(30)27-22(28)15-14-18-10-7-9-17-8-3-4-11-19(17)18/h3-16H,1-2H3,(H,25,29)(H2,26,27,28,30)/b15-14+
InChIKeyVQVNYCNSTKWLLG-CCEZHUSRSA-N
XLogP4.50
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.50
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
2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide
CID 92948076
2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-propan-2-ylbenzamide
CID 4945609
2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
CID 6122169
N-[(2,3-dimethylphenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 3576339
N-[(2-fluorophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 4927958
N-benzyl-N-methyl-2-(3-naphthalen-1-ylprop-2-enoylcarbamothioylamino)benzamide
CID 4937556
(E)-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6234757
4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 43888019
N-butan-2-yl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide
CID 17199285
methyl 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzoate
CID 6122361
N-[[(2-bromobenzoyl)amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 4925072

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide?
The IUPAC name of 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide (CID 6234982) is 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide?
The canonical SMILES for 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccccc1NC(=S)NC(=O)/C=C/c1cccc2ccccc12.
What is the InChIKey of 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide?
The InChIKey is VQVNYCNSTKWLLG-CCEZHUSRSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-16(2)25-23(29)20-12-5-6-13-21(20)26-24(30)27-22(28)15-14-18-10-7-9-17-8-3-4-11-19(17)18/h3-16H,1-2H3,(H,25,29)(H2,26,27,28,30)/b15-14+.
What are the key properties of 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide?
2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide has a molecular weight of 417.53 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 6234982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).