N-methyl-3-[4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]phenyl]propanamide

C24H23N3O2S — CID 54780923

IUPACN-methyl-3-[4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]phenyl]propanamide
SMILESCNC(=O)CCc1ccc(NC(=S)NC(=O)/C=C/c2cccc3ccccc23)cc1
InChIInChI=1S/C24H23N3O2S/c1-25-22(28)15-11-17-9-13-20(14-10-17)26-24(30)27-23(29)16-12-19-7-4-6-18-5-2-3-8-21(18)19/h2-10,12-14,16H,11,15H2,1H3,(H,25,28)(H2,26,27,29,30)/b16-12+
InChIKeyUNDLJLRVCCOYEH-FOWTUZBSSA-N
MW417.53 g/mol
LogP4.04
Rot. Bonds6

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

N-methyl-3-[4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]phenyl]propanamide (PubChem CID 54780923) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-methyl-3-[4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]phenyl]propanamide.

Molecular Properties

Compound NameN-methyl-3-[4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]phenyl]propanamide
PubChem CID54780923
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC NameN-methyl-3-[4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]phenyl]propanamide
SMILESCNC(=O)CCc1ccc(NC(=S)NC(=O)/C=C/c2cccc3ccccc23)cc1
InChIInChI=1S/C24H23N3O2S/c1-25-22(28)15-11-17-9-13-20(14-10-17)26-24(30)27-23(29)16-12-19-7-4-6-18-5-2-3-8-21(18)19/h2-10,12-14,16H,11,15H2,1H3,(H,25,28)(H2,26,27,29,30)/b16-12+
InChIKeyUNDLJLRVCCOYEH-FOWTUZBSSA-N
XLogP4.04
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.04
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

methyl 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzoate
CID 6122361
(E)-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6234757
(E)-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6233403
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 4949998
4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 43888019
N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide
CID 17233696
(E)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6234792
(E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6211802
N-[(2,3-dimethylphenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 3576339
N-(4-methoxyphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 680988
2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
CID 6122169
N,N-diethyl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide
CID 17194962

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]phenyl]propanamide?
The IUPAC name of N-methyl-3-[4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]phenyl]propanamide (CID 54780923) is N-methyl-3-[4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]phenyl]propanamide.
What is the SMILES notation for N-methyl-3-[4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]phenyl]propanamide?
The canonical SMILES for N-methyl-3-[4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]phenyl]propanamide is CNC(=O)CCc1ccc(NC(=S)NC(=O)/C=C/c2cccc3ccccc23)cc1.
What is the InChIKey of N-methyl-3-[4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]phenyl]propanamide?
The InChIKey is UNDLJLRVCCOYEH-FOWTUZBSSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-25-22(28)15-11-17-9-13-20(14-10-17)26-24(30)27-23(29)16-12-19-7-4-6-18-5-2-3-8-21(18)19/h2-10,12-14,16H,11,15H2,1H3,(H,25,28)(H2,26,27,29,30)/b16-12+.
What are the key properties of N-methyl-3-[4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]phenyl]propanamide?
N-methyl-3-[4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]phenyl]propanamide has a molecular weight of 417.53 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]phenyl]propanamide is sourced from PubChem (CID 54780923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).