methyl 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzoate

C22H18N2O3S — CID 6122361

IUPACmethyl 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2cccc3ccccc23)cc1
InChIInChI=1S/C22H18N2O3S/c1-27-21(26)17-9-12-18(13-10-17)23-22(28)24-20(25)14-11-16-7-4-6-15-5-2-3-8-19(15)16/h2-14H,1H3,(H2,23,24,25,28)/b14-11+
InChIKeyBBQWQYVNBQXSKL-SDNWHVSQSA-N
MW390.46 g/mol
LogP4.15
Rot. Bonds4

About methyl 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzoate

methyl 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzoate (PubChem CID 6122361) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is methyl 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzoate
PubChem CID6122361
Molecular FormulaC22H18N2O3S
Molecular Weight390.46 g/mol
Exact Mass390.10
IUPAC Namemethyl 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2cccc3ccccc23)cc1
InChIInChI=1S/C22H18N2O3S/c1-27-21(26)17-9-12-18(13-10-17)23-22(28)24-20(25)14-11-16-7-4-6-15-5-2-3-8-19(15)16/h2-14H,1H3,(H2,23,24,25,28)/b14-11+
InChIKeyBBQWQYVNBQXSKL-SDNWHVSQSA-N
XLogP4.15
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

methyl 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 6151796
methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate
CID 826517
(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-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 4949998
N-methyl-3-[4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]phenyl]propanamide
CID 54780923
N-(4-methoxyphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 680988
methyl 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 1040452
N,N-diethyl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide
CID 17194962
(E)-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6233403
methyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 1367317
(E)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6234792

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzoate?
The IUPAC name of methyl 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzoate (CID 6122361) is methyl 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzoate is COC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2cccc3ccccc23)cc1.
What is the InChIKey of methyl 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzoate?
The InChIKey is BBQWQYVNBQXSKL-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H18N2O3S/c1-27-21(26)17-9-12-18(13-10-17)23-22(28)24-20(25)14-11-16-7-4-6-15-5-2-3-8-19(15)16/h2-14H,1H3,(H2,23,24,25,28)/b14-11+.
What are the key properties of methyl 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzoate?
methyl 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzoate has a molecular weight of 390.46 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzoate is sourced from PubChem (CID 6122361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).