N-ethyl-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide

C26H25N3O3S — CID 17222112

IUPACN-ethyl-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
SMILESCCN(C(=O)c1cccc(NC(=S)NC(=O)/C=C/c2ccc(OC)cc2)c1)c1ccccc1
InChIInChI=1S/C26H25N3O3S/c1-3-29(22-10-5-4-6-11-22)25(31)20-8-7-9-21(18-20)27-26(33)28-24(30)17-14-19-12-15-23(32-2)16-13-19/h4-18H,3H2,1-2H3,(H2,27,28,30,33)/b17-14+
InChIKeyKOSFORGMQXXFGS-SAPNQHFASA-N
MW459.57 g/mol
LogP4.89
Rot. Bonds7

About N-ethyl-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide

N-ethyl-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide (PubChem CID 17222112) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-ethyl-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide.

Molecular Properties

Compound NameN-ethyl-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
PubChem CID17222112
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC NameN-ethyl-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
SMILESCCN(C(=O)c1cccc(NC(=S)NC(=O)/C=C/c2ccc(OC)cc2)c1)c1ccccc1
InChIInChI=1S/C26H25N3O3S/c1-3-29(22-10-5-4-6-11-22)25(31)20-8-7-9-21(18-20)27-26(33)28-24(30)17-14-19-12-15-23(32-2)16-13-19/h4-18H,3H2,1-2H3,(H2,27,28,30,33)/b17-14+
InChIKeyKOSFORGMQXXFGS-SAPNQHFASA-N
XLogP4.89
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.89
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

3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 17222207
N-ethyl-N-phenyl-4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzamide
CID 17229872
3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-methyl-N-phenylbenzamide
CID 17228047
3-acetamido-N-ethyl-N-phenylbenzamide
CID 17221925
N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17222179
N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17222114
N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17222182
N,N-diethyl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide
CID 17194962
(E)-3-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)carbamothioyl]prop-2-enamide
CID 17227534
N-ethyl-3-methoxy-N-phenylbenzamide
CID 3345220
N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 17222089
ethyl 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 890217

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide?
The IUPAC name of N-ethyl-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide (CID 17222112) is N-ethyl-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide.
What is the SMILES notation for N-ethyl-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide?
The canonical SMILES for N-ethyl-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide is CCN(C(=O)c1cccc(NC(=S)NC(=O)/C=C/c2ccc(OC)cc2)c1)c1ccccc1.
What is the InChIKey of N-ethyl-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide?
The InChIKey is KOSFORGMQXXFGS-SAPNQHFASA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-3-29(22-10-5-4-6-11-22)25(31)20-8-7-9-21(18-20)27-26(33)28-24(30)17-14-19-12-15-23(32-2)16-13-19/h4-18H,3H2,1-2H3,(H2,27,28,30,33)/b17-14+.
What are the key properties of N-ethyl-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide?
N-ethyl-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide has a molecular weight of 459.57 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide is sourced from PubChem (CID 17222112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).