(E)-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide

C24H24N2O2S — CID 6234757

IUPAC(E)-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
SMILESCC(C)COc1ccc(NC(=S)NC(=O)/C=C/c2cccc3ccccc23)cc1
InChIInChI=1S/C24H24N2O2S/c1-17(2)16-28-21-13-11-20(12-14-21)25-24(29)26-23(27)15-10-19-8-5-7-18-6-3-4-9-22(18)19/h3-15,17H,16H2,1-2H3,(H2,25,26,27,29)/b15-10+
InChIKeyWWRLZAYEKJNTIG-XNTDXEJSSA-N
MW404.54 g/mol
LogP5.40
Rot. Bonds6

About (E)-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide

(E)-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide (PubChem CID 6234757) has the molecular formula C24H24N2O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is (E)-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
PubChem CID6234757
Molecular FormulaC24H24N2O2S
Molecular Weight404.54 g/mol
Exact Mass404.16
IUPAC Name(E)-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
SMILESCC(C)COc1ccc(NC(=S)NC(=O)/C=C/c2cccc3ccccc23)cc1
InChIInChI=1S/C24H24N2O2S/c1-17(2)16-28-21-13-11-20(12-14-21)25-24(29)26-23(27)15-10-19-8-5-7-18-6-3-4-9-22(18)19/h3-15,17H,16H2,1-2H3,(H2,25,26,27,29)/b15-10+
InChIKeyWWRLZAYEKJNTIG-XNTDXEJSSA-N
XLogP5.40
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 55.40
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

N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 4949998
methyl 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzoate
CID 6122361
N-(4-methoxyphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 680988
4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 43888019
N-methyl-3-[4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]phenyl]propanamide
CID 54780923
2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide
CID 6234982
N-[(4-benzamidophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17235735
(E)-3-naphthalen-1-yl-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]prop-2-enamide
CID 6234730
(E)-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6233403
N-butan-2-yl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide
CID 17199285
1-[4-(2-methylpropoxy)phenyl]-3-phenylthiourea
CID 4940469
(E)-N-[(4-butoxyphenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 6234645

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
The IUPAC name of (E)-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide (CID 6234757) is (E)-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
The canonical SMILES for (E)-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide is CC(C)COc1ccc(NC(=S)NC(=O)/C=C/c2cccc3ccccc23)cc1.
What is the InChIKey of (E)-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
The InChIKey is WWRLZAYEKJNTIG-XNTDXEJSSA-N. The full InChI is InChI=1S/C24H24N2O2S/c1-17(2)16-28-21-13-11-20(12-14-21)25-24(29)26-23(27)15-10-19-8-5-7-18-6-3-4-9-22(18)19/h3-15,17H,16H2,1-2H3,(H2,25,26,27,29)/b15-10+.
What are the key properties of (E)-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
(E)-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide has a molecular weight of 404.54 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide is sourced from PubChem (CID 6234757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).