4-(2-phenylethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide

C25H25N3O3S — CID 17188641

IUPAC4-(2-phenylethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)cc2)c1
InChIInChI=1S/C25H25N3O3S/c1-2-23(29)26-20-9-6-10-21(17-20)27-25(32)28-24(30)19-11-13-22(14-12-19)31-16-15-18-7-4-3-5-8-18/h3-14,17H,2,15-16H2,1H3,(H,26,29)(H2,27,28,30,32)
InChIKeyVECKIUMEYNVXRL-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.78
Rot. Bonds8

About 4-(2-phenylethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide

4-(2-phenylethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide (PubChem CID 17188641) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 4-(2-phenylethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-(2-phenylethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
PubChem CID17188641
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name4-(2-phenylethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)cc2)c1
InChIInChI=1S/C25H25N3O3S/c1-2-23(29)26-20-9-6-10-21(17-20)27-25(32)28-24(30)19-11-13-22(14-12-19)31-16-15-18-7-4-3-5-8-18/h3-14,17H,2,15-16H2,1H3,(H,26,29)(H2,27,28,30,32)
InChIKeyVECKIUMEYNVXRL-UHFFFAOYSA-N
XLogP4.78
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.78
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-ethyl-3-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 17230963
4-(2-ethoxyethoxy)-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17223231
4-heptoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17188635
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 46760876
N-[(4-acetamidophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956797
4-phenylmethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 22779889
4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956828
4-heptoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067139
3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142352
N-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 26161971
4-fluoro-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067103

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-(2-phenylethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide (CID 17188641) is 4-(2-phenylethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-(2-phenylethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-(2-phenylethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide is CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)cc2)c1.
What is the InChIKey of 4-(2-phenylethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is VECKIUMEYNVXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-2-23(29)26-20-9-6-10-21(17-20)27-25(32)28-24(30)19-11-13-22(14-12-19)31-16-15-18-7-4-3-5-8-18/h3-14,17H,2,15-16H2,1H3,(H,26,29)(H2,27,28,30,32).
What are the key properties of 4-(2-phenylethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide?
4-(2-phenylethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 447.56 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17188641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).