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

C26H29N3O2S — CID 19628362

IUPACN-[[4-(diethylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESCCN(CC)c1ccc(NC(=S)NC(=O)c2ccccc2OCCc2ccccc2)cc1
InChIInChI=1S/C26H29N3O2S/c1-3-29(4-2)22-16-14-21(15-17-22)27-26(32)28-25(30)23-12-8-9-13-24(23)31-19-18-20-10-6-5-7-11-20/h5-17H,3-4,18-19H2,1-2H3,(H2,27,28,30,32)
InChIKeyFTTZHBYZTIJDKC-UHFFFAOYSA-N
MW447.60 g/mol
LogP5.28
Rot. Bonds9

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

N-[[4-(diethylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide (PubChem CID 19628362) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
PubChem CID19628362
Molecular FormulaC26H29N3O2S
Molecular Weight447.60 g/mol
Exact Mass447.20
IUPAC NameN-[[4-(diethylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESCCN(CC)c1ccc(NC(=S)NC(=O)c2ccccc2OCCc2ccccc2)cc1
InChIInChI=1S/C26H29N3O2S/c1-3-29(4-2)22-16-14-21(15-17-22)27-26(32)28-25(30)23-12-8-9-13-24(23)31-19-18-20-10-6-5-7-11-20/h5-17H,3-4,18-19H2,1-2H3,(H2,27,28,30,32)
InChIKeyFTTZHBYZTIJDKC-UHFFFAOYSA-N
XLogP5.28
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628447
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628345
2-butoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233730
N-(4-anilinophenyl)-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 19628505
2-(2-methylpropoxy)-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067134
N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 46762226
N-[[3-(dipropylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 26162678
2-hexoxy-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17130333
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628476
N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 46761517
N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628562
2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-propylbenzamide
CID 19628513

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide (CID 19628362) is N-[[4-(diethylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide is CCN(CC)c1ccc(NC(=S)NC(=O)c2ccccc2OCCc2ccccc2)cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The InChIKey is FTTZHBYZTIJDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-3-29(4-2)22-16-14-21(15-17-22)27-26(32)28-25(30)23-12-8-9-13-24(23)31-19-18-20-10-6-5-7-11-20/h5-17H,3-4,18-19H2,1-2H3,(H2,27,28,30,32).
What are the key properties of N-[[4-(diethylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
N-[[4-(diethylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide has a molecular weight of 447.60 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide is sourced from PubChem (CID 19628362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).