(E)-3-(4-methoxyphenyl)-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]prop-2-enamide

C21H24N2O3S — CID 17074370

IUPAC(E)-3-(4-methoxyphenyl)-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2ccccc2OCC(C)C)cc1
InChIInChI=1S/C21H24N2O3S/c1-15(2)14-26-19-7-5-4-6-18(19)22-21(27)23-20(24)13-10-16-8-11-17(25-3)12-9-16/h4-13,15H,14H2,1-3H3,(H2,22,23,24,27)/b13-10+
InChIKeyNKGGVZGUAUPNHV-JLHYYAGUSA-N
MW384.50 g/mol
LogP4.26
Rot. Bonds7

About (E)-3-(4-methoxyphenyl)-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]prop-2-enamide

(E)-3-(4-methoxyphenyl)-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 17074370) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]prop-2-enamide
PubChem CID17074370
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name(E)-3-(4-methoxyphenyl)-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2ccccc2OCC(C)C)cc1
InChIInChI=1S/C21H24N2O3S/c1-15(2)14-26-19-7-5-4-6-18(19)22-21(27)23-20(24)13-10-16-8-11-17(25-3)12-9-16/h4-13,15H,14H2,1-3H3,(H2,22,23,24,27)/b13-10+
InChIKeyNKGGVZGUAUPNHV-JLHYYAGUSA-N
XLogP4.26
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.26
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

4-methoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074352
N-[(2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 871823
N-[(2-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 920789
2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 4772753
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid
CID 6210684
(Z)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 92949934
(E)-3-(4-chlorophenyl)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 17195806
(E)-3-(4-methoxyphenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide
CID 6276155
2-(4-methoxyphenoxy)-N-[2-(2-methylpropoxy)phenyl]propanamide
CID 17074273
(E)-N-[(4-methoxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 45006533
(E)-3-(4-methoxyphenyl)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 6234009
(E)-3-(4-methoxyphenyl)-N-(2-phenoxyphenyl)prop-2-enamide
CID 896961

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxyphenyl)-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]prop-2-enamide (CID 17074370) is (E)-3-(4-methoxyphenyl)-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NC(=S)Nc2ccccc2OCC(C)C)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is NKGGVZGUAUPNHV-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-15(2)14-26-19-7-5-4-6-18(19)22-21(27)23-20(24)13-10-16-8-11-17(25-3)12-9-16/h4-13,15H,14H2,1-3H3,(H2,22,23,24,27)/b13-10+.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]prop-2-enamide?
(E)-3-(4-methoxyphenyl)-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 384.50 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17074370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).