N-[[[4-(4-ethoxyanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-phenylbenzamide

C26H26N4O4S — CID 4636609

IUPACN-[[[4-(4-ethoxyanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-phenylbenzamide
SMILESCCOc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C26H26N4O4S/c1-2-34-22-14-12-21(13-15-22)27-23(31)16-17-24(32)29-30-26(35)28-25(33)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-15H,2,16-17H2,1H3,(H,27,31)(H,29,32)(H2,28,30,33,35)
InChIKeySGZJHGLMWMIXBJ-UHFFFAOYSA-N
MW490.59 g/mol
LogP3.81
Rot. Bonds8

About N-[[[4-(4-ethoxyanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-phenylbenzamide

N-[[[4-(4-ethoxyanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-phenylbenzamide (PubChem CID 4636609) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is N-[[[4-(4-ethoxyanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[[[4-(4-ethoxyanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-phenylbenzamide
PubChem CID4636609
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC NameN-[[[4-(4-ethoxyanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-phenylbenzamide
SMILESCCOc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C26H26N4O4S/c1-2-34-22-14-12-21(13-15-22)27-23(31)16-17-24(32)29-30-26(35)28-25(33)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-15H,2,16-17H2,1H3,(H,27,31)(H,29,32)(H2,28,30,33,35)
InChIKeySGZJHGLMWMIXBJ-UHFFFAOYSA-N
XLogP3.81
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4949266
4-ethoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4949130
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953184
N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 4060456
N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3277332
4-phenyl-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4947562
N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 4939052
4-ethoxy-N-[(4-hydroxyphenyl)carbamothioyl]benzamide
CID 4948819
N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]-4-propoxybenzamide
CID 4939190
4-butan-2-yloxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17141755
4-hexoxy-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4934688
4-[2-[6-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-6-oxohexanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 5119959

Frequently Asked Questions

What is the IUPAC name of N-[[[4-(4-ethoxyanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-phenylbenzamide?
The IUPAC name of N-[[[4-(4-ethoxyanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-phenylbenzamide (CID 4636609) is N-[[[4-(4-ethoxyanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-phenylbenzamide.
What is the SMILES notation for N-[[[4-(4-ethoxyanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-phenylbenzamide?
The canonical SMILES for N-[[[4-(4-ethoxyanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-phenylbenzamide is CCOc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of N-[[[4-(4-ethoxyanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-phenylbenzamide?
The InChIKey is SGZJHGLMWMIXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-2-34-22-14-12-21(13-15-22)27-23(31)16-17-24(32)29-30-26(35)28-25(33)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-15H,2,16-17H2,1H3,(H,27,31)(H,29,32)(H2,28,30,33,35).
What are the key properties of N-[[[4-(4-ethoxyanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-phenylbenzamide?
N-[[[4-(4-ethoxyanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-phenylbenzamide has a molecular weight of 490.59 g/mol, XLogP of 3.81, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[4-(4-ethoxyanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-phenylbenzamide is sourced from PubChem (CID 4636609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).