N-[(2-methoxyphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide

C23H22N2O4S — CID 4953061

IUPACN-[(2-methoxyphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
SMILESCOc1ccccc1NC(=S)NC(=O)c1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C23H22N2O4S/c1-27-21-10-6-5-9-20(21)24-23(30)25-22(26)17-11-13-19(14-12-17)29-16-15-28-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H2,24,25,26,30)
InChIKeyGDXBDPXHONTAHL-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.28
Rot. Bonds8

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

N-[(2-methoxyphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide (PubChem CID 4953061) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
PubChem CID4953061
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC NameN-[(2-methoxyphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
SMILESCOc1ccccc1NC(=S)NC(=O)c1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C23H22N2O4S/c1-27-21-10-6-5-9-20(21)24-23(30)25-22(26)17-11-13-19(14-12-17)29-16-15-28-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H2,24,25,26,30)
InChIKeyGDXBDPXHONTAHL-UHFFFAOYSA-N
XLogP4.28
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.28
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-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131025
4-hexoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131060
methyl 2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 4953056
4-(2-methoxyethoxy)-N-[[2-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17131623
4-nitro-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131039
N-[(2-ethoxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1226908
N-[(2-methoxyphenyl)carbamothioyl]-3-propoxybenzamide
CID 2901874
N-[(2-ethoxyphenyl)carbamothioyl]-4-heptoxybenzamide
CID 4950954
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 46760871
N-[(2,5-dimethylphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4952984
N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17074414
2-butoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131066

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-[(2-methoxyphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide (CID 4953061) is N-[(2-methoxyphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-[(2-methoxyphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-[(2-methoxyphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide is COc1ccccc1NC(=S)NC(=O)c1ccc(OCCOc2ccccc2)cc1.
What is the InChIKey of N-[(2-methoxyphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The InChIKey is GDXBDPXHONTAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-27-21-10-6-5-9-20(21)24-23(30)25-22(26)17-11-13-19(14-12-17)29-16-15-28-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H2,24,25,26,30).
What are the key properties of N-[(2-methoxyphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
N-[(2-methoxyphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide has a molecular weight of 422.51 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 4953061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).