2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide

C26H27N3O3S — CID 5118088

IUPAC2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide
SMILESCC(C)(C)c1ccc(OCC(=O)NC(=S)Nc2ccccc2C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C26H27N3O3S/c1-26(2,3)18-13-15-20(16-14-18)32-17-23(30)29-25(33)28-22-12-8-7-11-21(22)24(31)27-19-9-5-4-6-10-19/h4-16H,17H2,1-3H3,(H,27,31)(H2,28,29,30,33)
InChIKeyNJJAYLPVXFYESP-UHFFFAOYSA-N
MW461.59 g/mol
LogP5.13
Rot. Bonds6

About 2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide

2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide (PubChem CID 5118088) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide.

Molecular Properties

Compound Name2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide
PubChem CID5118088
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide
SMILESCC(C)(C)c1ccc(OCC(=O)NC(=S)Nc2ccccc2C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C26H27N3O3S/c1-26(2,3)18-13-15-20(16-14-18)32-17-23(30)29-25(33)28-22-12-8-7-11-21(22)24(31)27-19-9-5-4-6-10-19/h4-16H,17H2,1-3H3,(H,27,31)(H2,28,29,30,33)
InChIKeyNJJAYLPVXFYESP-UHFFFAOYSA-N
XLogP5.13
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide
CID 4632520
2-[[2-(4-bromophenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide
CID 3342560
4-[[2-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid
CID 1230927
5-bromo-2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 4514200
2-(4-tert-butylphenoxy)-N-phenylacetamide
CID 963342
2-(4-tert-butylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide
CID 5161899
2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide
CID 3291332
N-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956837
methyl 2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoate
CID 1344218
2-(4-tert-butylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide
CID 5259055
N-[(2-methylphenyl)carbamothioyl]-2-[4-[2-[(2-methylphenyl)carbamothioylamino]-2-oxoethoxy]phenoxy]acetamide
CID 3644357
2-(4-tert-butylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide
CID 5118089

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide?
The IUPAC name of 2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide (CID 5118088) is 2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide.
What is the SMILES notation for 2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide?
The canonical SMILES for 2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide is CC(C)(C)c1ccc(OCC(=O)NC(=S)Nc2ccccc2C(=O)Nc2ccccc2)cc1.
What is the InChIKey of 2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide?
The InChIKey is NJJAYLPVXFYESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-26(2,3)18-13-15-20(16-14-18)32-17-23(30)29-25(33)28-22-12-8-7-11-21(22)24(31)27-19-9-5-4-6-10-19/h4-16H,17H2,1-3H3,(H,27,31)(H2,28,29,30,33).
What are the key properties of 2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide?
2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide has a molecular weight of 461.59 g/mol, XLogP of 5.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide is sourced from PubChem (CID 5118088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).