4-butan-2-yloxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide

C26H27N3O4S — CID 17141755

IUPAC4-butan-2-yloxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C26H27N3O4S/c1-3-18(2)33-23-15-11-21(12-16-23)25(31)27-26(34)29-28-24(30)17-32-22-13-9-20(10-14-22)19-7-5-4-6-8-19/h4-16,18H,3,17H2,1-2H3,(H,28,30)(H2,27,29,31,34)
InChIKeyDRACUVIKOOOOQJ-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.25
Rot. Bonds8

About 4-butan-2-yloxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide

4-butan-2-yloxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide (PubChem CID 17141755) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 4-butan-2-yloxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-butan-2-yloxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
PubChem CID17141755
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Name4-butan-2-yloxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C26H27N3O4S/c1-3-18(2)33-23-15-11-21(12-16-23)25(31)27-26(34)29-28-24(30)17-32-22-13-9-20(10-14-22)19-7-5-4-6-8-19/h4-16,18H,3,17H2,1-2H3,(H,28,30)(H2,27,29,31,34)
InChIKeyDRACUVIKOOOOQJ-UHFFFAOYSA-N
XLogP4.25
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.25
H-Bond Donors ≤ 53
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'}

Analyze 4-butan-2-yloxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethoxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4949266
N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3277332
N-(benzamidocarbamothioyl)-4-butan-2-yloxybenzamide
CID 17141736
4-butan-2-yloxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17141775
4-nitro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3279473
4-ethoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4949130
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-phenylbenzamide
CID 4930224
N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17046005
N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 4939052
4-butan-2-yloxy-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17141641
methyl 3-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate
CID 17175818
N'-[2-(4-butan-2-ylphenoxy)acetyl]-4-phenylbenzohydrazide
CID 2965039

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yloxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The IUPAC name of 4-butan-2-yloxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide (CID 17141755) is 4-butan-2-yloxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 4-butan-2-yloxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 4-butan-2-yloxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide is CCC(C)Oc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 4-butan-2-yloxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The InChIKey is DRACUVIKOOOOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-3-18(2)33-23-15-11-21(12-16-23)25(31)27-26(34)29-28-24(30)17-32-22-13-9-20(10-14-22)19-7-5-4-6-8-19/h4-16,18H,3,17H2,1-2H3,(H,28,30)(H2,27,29,31,34).
What are the key properties of 4-butan-2-yloxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide?
4-butan-2-yloxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide has a molecular weight of 477.59 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yloxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 17141755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).