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

C26H28N2O4S — CID 17123705

IUPAC2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
SMILESCC(C)COc1ccccc1C(=O)NC(=S)Nc1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C26H28N2O4S/c1-19(2)18-32-24-14-7-6-13-23(24)25(29)28-26(33)27-20-9-8-12-22(17-20)31-16-15-30-21-10-4-3-5-11-21/h3-14,17,19H,15-16,18H2,1-2H3,(H2,27,28,29,33)
InChIKeySKWPIGVSJKDIDN-UHFFFAOYSA-N
MW464.59 g/mol
LogP5.31
Rot. Bonds10

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

2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17123705) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is 2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
PubChem CID17123705
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Name2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
SMILESCC(C)COc1ccccc1C(=O)NC(=S)Nc1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C26H28N2O4S/c1-19(2)18-32-24-14-7-6-13-23(24)25(29)28-26(33)27-20-9-8-12-22(17-20)31-16-15-30-21-10-4-3-5-11-21/h3-14,17,19H,15-16,18H2,1-2H3,(H2,27,28,29,33)
InChIKeySKWPIGVSJKDIDN-UHFFFAOYSA-N
XLogP5.31
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.31
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-(2-methylpropoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086217
N-[(3-ethoxyphenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 17098406
N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 17189376
N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17079945
2-(2-ethoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123746
N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628562
2-(2-methylpropoxy)-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067134
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628556
2-(2-methylpropoxy)-N-(3-propoxyphenyl)benzamide
CID 17096753
2-methoxy-N-[(3-propoxyphenyl)carbamothioyl]benzamide
CID 17097026
N-[(4-acetamidophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954528
N-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 26161907

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide (CID 17123705) is 2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide is CC(C)COc1ccccc1C(=O)NC(=S)Nc1cccc(OCCOc2ccccc2)c1.
What is the InChIKey of 2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is SKWPIGVSJKDIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-19(2)18-32-24-14-7-6-13-23(24)25(29)28-26(33)27-20-9-8-12-22(17-20)31-16-15-30-21-10-4-3-5-11-21/h3-14,17,19H,15-16,18H2,1-2H3,(H2,27,28,29,33).
What are the key properties of 2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 464.59 g/mol, XLogP of 5.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17123705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).