3-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide

C22H27N3O5S — CID 17219341

IUPAC3-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide
SMILESCCOCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)NCCOC)c2)cc1
InChIInChI=1S/C22H27N3O5S/c1-3-29-13-14-30-19-9-7-16(8-10-19)21(27)25-22(31)24-18-6-4-5-17(15-18)20(26)23-11-12-28-2/h4-10,15H,3,11-14H2,1-2H3,(H,23,26)(H2,24,25,27,31)
InChIKeyFGYRXUBLEIHHFL-UHFFFAOYSA-N
MW445.54 g/mol
LogP2.60
Rot. Bonds11

About 3-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide

3-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide (PubChem CID 17219341) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is 3-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name3-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide
PubChem CID17219341
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name3-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide
SMILESCCOCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)NCCOC)c2)cc1
InChIInChI=1S/C22H27N3O5S/c1-3-29-13-14-30-19-9-7-16(8-10-19)21(27)25-22(31)24-18-6-4-5-17(15-18)20(26)23-11-12-28-2/h4-10,15H,3,11-14H2,1-2H3,(H,23,26)(H2,24,25,27,31)
InChIKeyFGYRXUBLEIHHFL-UHFFFAOYSA-N
XLogP2.60
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17219346
N-[(3-bromophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17252493
3-[(4-methoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17219248
N-[(3-benzamidophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17235202
N-(2-methoxyethyl)-3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17219311
N-butyl-3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17197307
4-(2-ethoxyethoxy)-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17112903
3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170062
N-butyl-3-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 17197253
4-(2-ethoxyethoxy)-N-(phenylcarbamothioyl)benzamide
CID 17112844
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17130787
N,N-diethyl-3-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17194936

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 3-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide (CID 17219341) is 3-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 3-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 3-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide is CCOCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)NCCOC)c2)cc1.
What is the InChIKey of 3-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide?
The InChIKey is FGYRXUBLEIHHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-3-29-13-14-30-19-9-7-16(8-10-19)21(27)25-22(31)24-18-6-4-5-17(15-18)20(26)23-11-12-28-2/h4-10,15H,3,11-14H2,1-2H3,(H,23,26)(H2,24,25,27,31).
What are the key properties of 3-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide?
3-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide has a molecular weight of 445.54 g/mol, XLogP of 2.60, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 17219341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).