4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide

C23H21N3O3S — CID 4956828

IUPAC4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
SMILESNC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)cc2)cc1
InChIInChI=1S/C23H21N3O3S/c24-21(27)17-6-10-19(11-7-17)25-23(30)26-22(28)18-8-12-20(13-9-18)29-15-14-16-4-2-1-3-5-16/h1-13H,14-15H2,(H2,24,27)(H2,25,26,28,30)
InChIKeyGHGYKLVLPCXTPT-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.53
Rot. Bonds7

About 4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide

4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide (PubChem CID 4956828) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound Name4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
PubChem CID4956828
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
SMILESNC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)cc2)cc1
InChIInChI=1S/C23H21N3O3S/c24-21(27)17-6-10-19(11-7-17)25-23(30)26-22(28)18-8-12-20(13-9-18)29-15-14-16-4-2-1-3-5-16/h1-13H,14-15H2,(H2,24,27)(H2,25,26,28,30)
InChIKeyGHGYKLVLPCXTPT-UHFFFAOYSA-N
XLogP3.53
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.53
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

N-(phenylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 4956814
N-[(4-acetamidophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956797
4-fluoro-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067103
4-heptoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067139
N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956992
N-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956837
N-cyclohexyl-4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 28587936
4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43887345
4-(2-phenylethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17188641
3,4,5-trimethoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067082
1-phenyl-3-[4-(2-phenylethoxy)phenyl]thiourea
CID 17066893
N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17177779

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide?
The IUPAC name of 4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide (CID 4956828) is 4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide.
What is the SMILES notation for 4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide?
The canonical SMILES for 4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide is NC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide?
The InChIKey is GHGYKLVLPCXTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c24-21(27)17-6-10-19(11-7-17)25-23(30)26-22(28)18-8-12-20(13-9-18)29-15-14-16-4-2-1-3-5-16/h1-13H,14-15H2,(H2,24,27)(H2,25,26,28,30).
What are the key properties of 4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide?
4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide has a molecular weight of 419.51 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 4956828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).