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

C22H27N3O5S — CID 17219346

IUPAC3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide
SMILESCCOCCOc1cccc(C(=O)NC(=S)Nc2cccc(C(=O)NCCOC)c2)c1
InChIInChI=1S/C22H27N3O5S/c1-3-29-12-13-30-19-9-5-7-17(15-19)21(27)25-22(31)24-18-8-4-6-16(14-18)20(26)23-10-11-28-2/h4-9,14-15H,3,10-13H2,1-2H3,(H,23,26)(H2,24,25,27,31)
InChIKeyXTBKVTKWWUIAMF-UHFFFAOYSA-N
MW445.54 g/mol
LogP2.60
Rot. Bonds11

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

3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide (PubChem CID 17219346) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is 3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide
PubChem CID17219346
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide
SMILESCCOCCOc1cccc(C(=O)NC(=S)Nc2cccc(C(=O)NCCOC)c2)c1
InChIInChI=1S/C22H27N3O5S/c1-3-29-12-13-30-19-9-5-7-17(15-19)21(27)25-22(31)24-18-8-4-6-16(14-18)20(26)23-10-11-28-2/h4-9,14-15H,3,10-13H2,1-2H3,(H,23,26)(H2,24,25,27,31)
InChIKeyXTBKVTKWWUIAMF-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-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17219341
N-butyl-3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17197307
3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170062
N-(2-methoxyethyl)-3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17219311
N-(2-methoxyethyl)-3-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 17219345
3-(2-ethoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154941
N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142797
3-[[3-(2-ethoxyethoxy)benzoyl]amino]-N-(3-methoxypropyl)benzamide
CID 26160383
3-(2-ethoxyethoxy)-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17139837
3-[[2-[3-(2-ethoxyethoxy)anilino]acetyl]amino]-N-(2-methoxyethyl)benzamide
CID 54827524
3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43878311
N-[(3,5-dichlorophenyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17139843

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide (CID 17219346) is 3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide is CCOCCOc1cccc(C(=O)NC(=S)Nc2cccc(C(=O)NCCOC)c2)c1.
What is the InChIKey of 3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide?
The InChIKey is XTBKVTKWWUIAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-3-29-12-13-30-19-9-5-7-17(15-19)21(27)25-22(31)24-18-8-4-6-16(14-18)20(26)23-10-11-28-2/h4-9,14-15H,3,10-13H2,1-2H3,(H,23,26)(H2,24,25,27,31).
What are the key properties of 3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide?
3-[[3-(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-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 17219346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).