N-butan-2-yl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide

C25H25N3O2S — CID 17199285

IUPACN-butan-2-yl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide
SMILESCCC(C)NC(=O)c1cccc(NC(=S)NC(=O)/C=C/c2cccc3ccccc23)c1
InChIInChI=1S/C25H25N3O2S/c1-3-17(2)26-24(30)20-11-7-12-21(16-20)27-25(31)28-23(29)15-14-19-10-6-9-18-8-4-5-13-22(18)19/h4-17H,3H2,1-2H3,(H,26,30)(H2,27,28,29,31)/b15-14+
InChIKeyYJGLYLVNBQOUAK-CCEZHUSRSA-N
MW431.56 g/mol
LogP4.89
Rot. Bonds6

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

N-butan-2-yl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide (PubChem CID 17199285) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-butan-2-yl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide
PubChem CID17199285
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC NameN-butan-2-yl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide
SMILESCCC(C)NC(=O)c1cccc(NC(=S)NC(=O)/C=C/c2cccc3ccccc23)c1
InChIInChI=1S/C25H25N3O2S/c1-3-17(2)26-24(30)20-11-7-12-21(16-20)27-25(31)28-23(29)15-14-19-10-6-9-18-8-4-5-13-22(18)19/h4-17H,3H2,1-2H3,(H,26,30)(H2,27,28,29,31)/b15-14+
InChIKeyYJGLYLVNBQOUAK-CCEZHUSRSA-N
XLogP4.89
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.89
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'}

Analyze N-butan-2-yl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-diethyl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide
CID 17194962
3-(acetylcarbamothioylamino)-N-butan-2-ylbenzamide
CID 17199205
4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 43888019
N-butan-2-yl-3-(pentanoylcarbamothioylamino)benzamide
CID 17199208
N-butan-2-yl-3-(hexanoylcarbamothioylamino)benzamide
CID 17199239
N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-2-fluorobenzamide
CID 17199235
N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide
CID 17199167
methyl 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzoate
CID 6122361
2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide
CID 6234982
N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17199178
(E)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6234792
(E)-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6234757

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide?
The IUPAC name of N-butan-2-yl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide (CID 17199285) is N-butan-2-yl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide.
What is the SMILES notation for N-butan-2-yl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide?
The canonical SMILES for N-butan-2-yl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide is CCC(C)NC(=O)c1cccc(NC(=S)NC(=O)/C=C/c2cccc3ccccc23)c1.
What is the InChIKey of N-butan-2-yl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide?
The InChIKey is YJGLYLVNBQOUAK-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-3-17(2)26-24(30)20-11-7-12-21(16-20)27-25(31)28-23(29)15-14-19-10-6-9-18-8-4-5-13-22(18)19/h4-17H,3H2,1-2H3,(H,26,30)(H2,27,28,29,31)/b15-14+.
What are the key properties of N-butan-2-yl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide?
N-butan-2-yl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide has a molecular weight of 431.56 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 17199285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).