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

C22H20N2O3S — CID 17131025

IUPACN-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccccc1OCCOc1ccccc1)c1ccccc1
InChIInChI=1S/C22H20N2O3S/c25-21(17-9-3-1-4-10-17)24-22(28)23-19-13-7-8-14-20(19)27-16-15-26-18-11-5-2-6-12-18/h1-14H,15-16H2,(H2,23,24,25,28)
InChIKeyWVQWLETXNDSQDH-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.27
Rot. Bonds7

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

N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17131025) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
PubChem CID17131025
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC NameN-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccccc1OCCOc1ccccc1)c1ccccc1
InChIInChI=1S/C22H20N2O3S/c25-21(17-9-3-1-4-10-17)24-22(28)23-19-13-7-8-14-20(19)27-16-15-26-18-11-5-2-6-12-18/h1-14H,15-16H2,(H2,23,24,25,28)
InChIKeyWVQWLETXNDSQDH-UHFFFAOYSA-N
XLogP4.27
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2-methoxyphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953061
4-nitro-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131039
4-hexoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131060
4-(2-methoxyethoxy)-N-[[2-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17131623
2-ethoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131059
2-butoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131066
methyl 2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 4953056
3-(2-ethoxyethoxy)-N-[(2-ethoxyphenyl)carbamothioyl]benzamide
CID 17139907
3-bromo-4-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131089
N-[(2-ethoxyphenyl)carbamothioyl]-4-heptoxybenzamide
CID 4950954
3-(2-phenylethoxy)-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17134770
N-[2-(2-phenoxyethoxy)phenyl]-4-phenylbenzamide
CID 17130808

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide (CID 17131025) is N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccccc1OCCOc1ccccc1)c1ccccc1.
What is the InChIKey of N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is WVQWLETXNDSQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c25-21(17-9-3-1-4-10-17)24-22(28)23-19-13-7-8-14-20(19)27-16-15-26-18-11-5-2-6-12-18/h1-14H,15-16H2,(H2,23,24,25,28).
What are the key properties of N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 392.48 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17131025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).