4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide

C29H26N2O4S — CID 17086224

IUPAC4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(OCc2ccccc2)c1)c1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C29H26N2O4S/c32-28(23-14-16-26(17-15-23)34-19-18-33-25-11-5-2-6-12-25)31-29(36)30-24-10-7-13-27(20-24)35-21-22-8-3-1-4-9-22/h1-17,20H,18-19,21H2,(H2,30,31,32,36)
InChIKeyBLPNPFKDWLVMRS-UHFFFAOYSA-N
MW498.60 g/mol
LogP5.85
Rot. Bonds10

About 4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide

4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide (PubChem CID 17086224) has the molecular formula C29H26N2O4S and a molecular weight of 498.60 g/mol. Its IUPAC name is 4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
PubChem CID17086224
Molecular FormulaC29H26N2O4S
Molecular Weight498.60 g/mol
Exact Mass498.16
IUPAC Name4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(OCc2ccccc2)c1)c1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C29H26N2O4S/c32-28(23-14-16-26(17-15-23)34-19-18-33-25-11-5-2-6-12-25)31-29(36)30-24-10-7-13-27(20-24)35-21-22-8-3-1-4-9-22/h1-17,20H,18-19,21H2,(H2,30,31,32,36)
InChIKeyBLPNPFKDWLVMRS-UHFFFAOYSA-N
XLogP5.85
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 55.85
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-benzamidophenyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 17113536
4-(2-phenoxyethoxy)-N-(3-phenylmethoxyphenyl)benzamide
CID 17086099
4-(2-phenoxyethoxy)-N-[(3-propoxyphenyl)carbamothioyl]benzamide
CID 17097060
3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142352
methyl 3-[(3-phenylmethoxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175693
4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid
CID 19631523
N-[(3-cyanophenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4952979
N-(3-phenylmethoxyphenyl)-4-propoxybenzamide
CID 17086082
4-phenyl-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4947562
4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170023
4-(2-methoxyethoxy)-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 17097442
N-(phenylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 4956814

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide (CID 17086224) is 4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1cccc(OCc2ccccc2)c1)c1ccc(OCCOc2ccccc2)cc1.
What is the InChIKey of 4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide?
The InChIKey is BLPNPFKDWLVMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4S/c32-28(23-14-16-26(17-15-23)34-19-18-33-25-11-5-2-6-12-25)31-29(36)30-24-10-7-13-27(20-24)35-21-22-8-3-1-4-9-22/h1-17,20H,18-19,21H2,(H2,30,31,32,36).
What are the key properties of 4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide?
4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide has a molecular weight of 498.60 g/mol, XLogP of 5.85, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17086224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).