N,N-diethyl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide

C25H25N3O2S — CID 17194962

IUPACN,N-diethyl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=S)NC(=O)/C=C/c2cccc3ccccc23)c1
InChIInChI=1S/C25H25N3O2S/c1-3-28(4-2)24(30)20-12-8-13-21(17-20)26-25(31)27-23(29)16-15-19-11-7-10-18-9-5-6-14-22(18)19/h5-17H,3-4H2,1-2H3,(H2,26,27,29,31)/b16-15+
InChIKeyQOQGLTVCVBFVMK-FOCLMDBBSA-N
MW431.56 g/mol
LogP4.85
Rot. Bonds6

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

N,N-diethyl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide (PubChem CID 17194962) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is N,N-diethyl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN,N-diethyl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide
PubChem CID17194962
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC NameN,N-diethyl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=S)NC(=O)/C=C/c2cccc3ccccc23)c1
InChIInChI=1S/C25H25N3O2S/c1-3-28(4-2)24(30)20-12-8-13-21(17-20)26-25(31)27-23(29)16-15-19-11-7-10-18-9-5-6-14-22(18)19/h5-17H,3-4H2,1-2H3,(H2,26,27,29,31)/b16-15+
InChIKeyQOQGLTVCVBFVMK-FOCLMDBBSA-N
XLogP4.85
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.85
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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Related Compounds

3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N,N-diethylbenzamide
CID 17194880
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
(E)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6234792
N,N-diethyl-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
CID 26164133
(E)-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6233403
3-[(4-bromobenzoyl)carbamothioylamino]-N,N-diethylbenzamide
CID 54791581
N-ethyl-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
CID 17222112
3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 17222207
N-[(2,3-dimethylphenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 3576339
2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
CID 6122169
N,N-diethyl-3-(prop-2-enoylamino)benzamide
CID 43616413

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide?
The IUPAC name of N,N-diethyl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide (CID 17194962) is N,N-diethyl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide.
What is the SMILES notation for N,N-diethyl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide?
The canonical SMILES for N,N-diethyl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide is CCN(CC)C(=O)c1cccc(NC(=S)NC(=O)/C=C/c2cccc3ccccc23)c1.
What is the InChIKey of N,N-diethyl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide?
The InChIKey is QOQGLTVCVBFVMK-FOCLMDBBSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-3-28(4-2)24(30)20-12-8-13-21(17-20)26-25(31)27-23(29)16-15-19-11-7-10-18-9-5-6-14-22(18)19/h5-17H,3-4H2,1-2H3,(H2,26,27,29,31)/b16-15+.
What are the key properties of N,N-diethyl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide?
N,N-diethyl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide has a molecular weight of 431.56 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 17194962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).