2-butoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide

C26H28N2O4S — CID 17131066

IUPAC2-butoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1OCCOc1ccccc1
InChIInChI=1S/C26H28N2O4S/c1-2-3-17-31-23-15-9-7-13-21(23)25(29)28-26(33)27-22-14-8-10-16-24(22)32-19-18-30-20-11-5-4-6-12-20/h4-16H,2-3,17-19H2,1H3,(H2,27,28,29,33)
InChIKeyJWGDITBJHPXVGS-UHFFFAOYSA-N
MW464.59 g/mol
LogP5.45
Rot. Bonds11

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

2-butoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17131066) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is 2-butoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-butoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
PubChem CID17131066
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Name2-butoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1OCCOc1ccccc1
InChIInChI=1S/C26H28N2O4S/c1-2-3-17-31-23-15-9-7-13-21(23)25(29)28-26(33)27-22-14-8-10-16-24(22)32-19-18-30-20-11-5-4-6-12-20/h4-16H,2-3,17-19H2,1H3,(H2,27,28,29,33)
InChIKeyJWGDITBJHPXVGS-UHFFFAOYSA-N
XLogP5.45
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.45
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

2-ethoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131059
N-[(2-butoxyphenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17123102
4-hexoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131060
2-butoxy-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17113365
N-[(2-butoxyphenyl)carbamothioyl]-4-phenoxybutanamide
CID 19188363
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
N-[(2-bromophenyl)carbamothioyl]-2-butoxybenzamide
CID 4941528
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
N-(2-methoxyethyl)-2-[[2-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17150502
N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131025
2-(2-methoxyethoxy)-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17093705
N-[(4-hexoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948875

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-butoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide (CID 17131066) is 2-butoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-butoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-butoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide is CCCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1OCCOc1ccccc1.
What is the InChIKey of 2-butoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is JWGDITBJHPXVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-2-3-17-31-23-15-9-7-13-21(23)25(29)28-26(33)27-22-14-8-10-16-24(22)32-19-18-30-20-11-5-4-6-12-20/h4-16H,2-3,17-19H2,1H3,(H2,27,28,29,33).
What are the key properties of 2-butoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
2-butoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 464.59 g/mol, XLogP of 5.45, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17131066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).