N-(4-ethoxyphenyl)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide

C26H25N3O4S — CID 6234826

IUPACN-(4-ethoxyphenyl)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide
SMILESCCOc1ccc(NC(=O)c2ccccc2NC(=S)NC(=O)/C=C/c2ccccc2OC)cc1
InChIInChI=1S/C26H25N3O4S/c1-3-33-20-15-13-19(14-16-20)27-25(31)21-9-5-6-10-22(21)28-26(34)29-24(30)17-12-18-8-4-7-11-23(18)32-2/h4-17H,3H2,1-2H3,(H,27,31)(H2,28,29,30,34)/b17-12+
InChIKeyFLXYIIDGQCMIIG-SFQUDFHCSA-N
MW475.57 g/mol
LogP4.87
Rot. Bonds8

About N-(4-ethoxyphenyl)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide

N-(4-ethoxyphenyl)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide (PubChem CID 6234826) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide
PubChem CID6234826
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC NameN-(4-ethoxyphenyl)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide
SMILESCCOc1ccc(NC(=O)c2ccccc2NC(=S)NC(=O)/C=C/c2ccccc2OC)cc1
InChIInChI=1S/C26H25N3O4S/c1-3-33-20-15-13-19(14-16-20)27-25(31)21-9-5-6-10-22(21)28-26(34)29-24(30)17-12-18-8-4-7-11-23(18)32-2/h4-17H,3H2,1-2H3,(H,27,31)(H2,28,29,30,34)/b17-12+
InChIKeyFLXYIIDGQCMIIG-SFQUDFHCSA-N
XLogP4.87
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(4-ethoxyphenyl)benzamide
CID 6234822
ethyl 4-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 4941733
2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-propan-2-ylbenzamide
CID 4945609
(E)-N-[(3-ethoxyphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 17098369
N-(4-ethoxyphenyl)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 17227107
N-(4-ethoxyphenyl)-4-[2-[3-(2-methoxyphenyl)prop-2-enoyl]hydrazinyl]-4-oxobutanamide
CID 3657148
N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3457464
N-(4-ethoxyphenyl)-2-[3-(4-fluorophenyl)prop-2-enoylamino]benzamide
CID 4941568
(E)-3-(4-ethoxyphenyl)-N-[[(2-methoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 17227688
N-[(4-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 926948
2-[(3-chlorobenzoyl)carbamothioylamino]-N-(4-ethoxyphenyl)benzamide
CID 4941739
N-[(4-cyanophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 926956

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide (CID 6234826) is N-(4-ethoxyphenyl)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide is CCOc1ccc(NC(=O)c2ccccc2NC(=S)NC(=O)/C=C/c2ccccc2OC)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide?
The InChIKey is FLXYIIDGQCMIIG-SFQUDFHCSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-3-33-20-15-13-19(14-16-20)27-25(31)21-9-5-6-10-22(21)28-26(34)29-24(30)17-12-18-8-4-7-11-23(18)32-2/h4-17H,3H2,1-2H3,(H,27,31)(H2,28,29,30,34)/b17-12+.
What are the key properties of N-(4-ethoxyphenyl)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide?
N-(4-ethoxyphenyl)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide has a molecular weight of 475.57 g/mol, XLogP of 4.87, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 6234826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).