3-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide

C26H27N3O3S — CID 4957276

IUPAC3-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)NNC(=O)C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C26H27N3O3S/c1-2-3-17-32-22-16-10-15-21(18-22)24(30)27-26(33)29-28-25(31)23(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-16,18,23H,2-3,17H2,1H3,(H,28,31)(H2,27,29,30,33)
InChIKeyUPXQPYKHYXMXTR-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.33
Rot. Bonds8

About 3-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide

3-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide (PubChem CID 4957276) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 3-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide
PubChem CID4957276
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name3-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)NNC(=O)C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C26H27N3O3S/c1-2-3-17-32-22-16-10-15-21(18-22)24(30)27-26(33)29-28-25(31)23(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-16,18,23H,2-3,17H2,1H3,(H,28,31)(H2,27,29,30,33)
InChIKeyUPXQPYKHYXMXTR-UHFFFAOYSA-N
XLogP4.33
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(benzamidocarbamothioyl)-3-propoxybenzamide
CID 4960455
N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide
CID 17235751
3-butoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4957325
N-(butylcarbamothioyl)-3-(2-phenoxyethoxy)benzamide
CID 17143039
5-bromo-2-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide
CID 17350572
N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955369
2-[(3-butoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4957132
3-butoxy-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 28642948
N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955383
3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17340591
N-[(3-ethoxypropanoylamino)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 17358062
N-(methylcarbamothioyl)-3-(2-phenoxyethoxy)benzamide
CID 4955357

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide?
The IUPAC name of 3-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide (CID 4957276) is 3-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 3-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 3-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide is CCCCOc1cccc(C(=O)NC(=S)NNC(=O)C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide?
The InChIKey is UPXQPYKHYXMXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-2-3-17-32-22-16-10-15-21(18-22)24(30)27-26(33)29-28-25(31)23(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-16,18,23H,2-3,17H2,1H3,(H,28,31)(H2,27,29,30,33).
What are the key properties of 3-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide?
3-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide has a molecular weight of 461.59 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 4957276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).