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

C30H28N2O4S — CID 17142352

IUPAC3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(OCCc2ccccc2)c1)c1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C30H28N2O4S/c33-29(24-11-7-15-27(21-24)36-20-19-35-26-13-5-2-6-14-26)32-30(37)31-25-12-8-16-28(22-25)34-18-17-23-9-3-1-4-10-23/h1-16,21-22H,17-20H2,(H2,31,32,33,37)
InChIKeyJKDFWXWRNKXBFD-UHFFFAOYSA-N
MW512.63 g/mol
LogP5.89
Rot. Bonds11

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

3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17142352) has the molecular formula C30H28N2O4S and a molecular weight of 512.63 g/mol. Its IUPAC name is 3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
PubChem CID17142352
Molecular FormulaC30H28N2O4S
Molecular Weight512.63 g/mol
Exact Mass512.18
IUPAC Name3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(OCCc2ccccc2)c1)c1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C30H28N2O4S/c33-29(24-11-7-15-27(21-24)36-20-19-35-26-13-5-2-6-14-26)32-30(37)31-25-12-8-16-28(22-25)34-18-17-23-9-3-1-4-10-23/h1-16,21-22H,17-20H2,(H2,31,32,33,37)
InChIKeyJKDFWXWRNKXBFD-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

3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17134789
N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142390
N-[(3-chlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134563
N-(2-methoxyethyl)-3-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 17219345
N-[(4-bromophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134586
N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628562
N-[(4-iodophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134593
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17232553
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134750
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134668
N-[(3-cyanophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955211
4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086224

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide (CID 17142352) is 3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1cccc(OCCc2ccccc2)c1)c1cccc(OCCOc2ccccc2)c1.
What is the InChIKey of 3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is JKDFWXWRNKXBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4S/c33-29(24-11-7-15-27(21-24)36-20-19-35-26-13-5-2-6-14-26)32-30(37)31-25-12-8-16-28(22-25)34-18-17-23-9-3-1-4-10-23/h1-16,21-22H,17-20H2,(H2,31,32,33,37).
What are the key properties of 3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide?
3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]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 3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17142352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).