4-ethoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide

C23H21N3O3S — CID 4949130

IUPAC4-ethoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C23H21N3O3S/c1-2-29-20-14-12-18(13-15-20)21(27)24-23(30)26-25-22(28)19-10-8-17(9-11-19)16-6-4-3-5-7-16/h3-15H,2H2,1H3,(H,25,28)(H2,24,26,27,30)
InChIKeyRHNOVLXETPIDLK-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.70
Rot. Bonds5

About 4-ethoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide

4-ethoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide (PubChem CID 4949130) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 4-ethoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
PubChem CID4949130
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name4-ethoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C23H21N3O3S/c1-2-29-20-14-12-18(13-15-20)21(27)24-23(30)26-25-22(28)19-10-8-17(9-11-19)16-6-4-3-5-7-16/h3-15H,2H2,1H3,(H,25,28)(H2,24,26,27,30)
InChIKeyRHNOVLXETPIDLK-UHFFFAOYSA-N
XLogP3.70
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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
N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 4939052
4-heptoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4951042
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-phenylbenzamide
CID 4930224
N-[[[4-(4-ethoxyanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-phenylbenzamide
CID 4636609
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-ethoxybenzamide
CID 4949262
N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3277332
4-butan-2-yloxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17141755
3-ethoxy-N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4957781
N'-(4-butoxybenzoyl)-4-phenylbenzohydrazide
CID 3096307
N'-[4-(2-ethoxyethoxy)benzoyl]-4-phenylbenzohydrazide
CID 17112731
2-(2-phenoxyethoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4954741

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 4-ethoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide (CID 4949130) is 4-ethoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 4-ethoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 4-ethoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide is CCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 4-ethoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is RHNOVLXETPIDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-2-29-20-14-12-18(13-15-20)21(27)24-23(30)26-25-22(28)19-10-8-17(9-11-19)16-6-4-3-5-7-16/h3-15H,2H2,1H3,(H,25,28)(H2,24,26,27,30).
What are the key properties of 4-ethoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide?
4-ethoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 419.51 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 4949130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).