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

C30H28N2O4S — CID 19628562

IUPACN-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)Nc1cccc(OCCOc2ccccc2)c1)c1ccccc1OCCc1ccccc1
InChIInChI=1S/C30H28N2O4S/c33-29(27-16-7-8-17-28(27)36-19-18-23-10-3-1-4-11-23)32-30(37)31-24-12-9-15-26(22-24)35-21-20-34-25-13-5-2-6-14-25/h1-17,22H,18-21H2,(H2,31,32,33,37)
InChIKeyVCJDOTIXUCQBDX-UHFFFAOYSA-N
MW512.63 g/mol
LogP5.89
Rot. Bonds11

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

N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide (PubChem CID 19628562) has the molecular formula C30H28N2O4S and a molecular weight of 512.63 g/mol. Its IUPAC name is N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
PubChem CID19628562
Molecular FormulaC30H28N2O4S
Molecular Weight512.63 g/mol
Exact Mass512.18
IUPAC NameN-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)Nc1cccc(OCCOc2ccccc2)c1)c1ccccc1OCCc1ccccc1
InChIInChI=1S/C30H28N2O4S/c33-29(27-16-7-8-17-28(27)36-19-18-23-10-3-1-4-11-23)32-30(37)31-24-12-9-15-26(22-24)35-21-20-34-25-13-5-2-6-14-25/h1-17,22H,18-21H2,(H2,31,32,33,37)
InChIKeyVCJDOTIXUCQBDX-UHFFFAOYSA-N
XLogP5.89
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628556
N-[(3-ethoxyphenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 17098406
3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142352
2-(2-phenylethoxy)-N-[3-(2-phenylethoxy)phenyl]benzamide
CID 17142269
2-(2-ethoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123746
2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123705
N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 17189376
5-bromo-2-butoxy-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142365
N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 46762226
2-fluoro-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17133406
2-phenyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide
CID 17142302
3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17134789

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The IUPAC name of N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide (CID 19628562) is N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide is O=C(NC(=S)Nc1cccc(OCCOc2ccccc2)c1)c1ccccc1OCCc1ccccc1.
What is the InChIKey of N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The InChIKey is VCJDOTIXUCQBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4S/c33-29(27-16-7-8-17-28(27)36-19-18-23-10-3-1-4-11-23)32-30(37)31-24-12-9-15-26(22-24)35-21-20-34-25-13-5-2-6-14-25/h1-17,22H,18-21H2,(H2,31,32,33,37).
What are the key properties of N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide has a molecular weight of 512.63 g/mol, XLogP of 5.89, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide is sourced from PubChem (CID 19628562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).