N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide

C21H26N2O5S — CID 17130787

IUPACN-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
SMILESCCOCCOc1ccc(NC(=S)NC(=O)c2ccc(OCCOC)cc2)cc1
InChIInChI=1S/C21H26N2O5S/c1-3-26-13-15-28-19-10-6-17(7-11-19)22-21(29)23-20(24)16-4-8-18(9-5-16)27-14-12-25-2/h4-11H,3,12-15H2,1-2H3,(H2,22,23,24,29)
InChIKeyBIMZWDYYEUHTSD-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.25
Rot. Bonds11

About N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide

N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide (PubChem CID 17130787) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
PubChem CID17130787
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC NameN-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
SMILESCCOCCOc1ccc(NC(=S)NC(=O)c2ccc(OCCOC)cc2)cc1
InChIInChI=1S/C21H26N2O5S/c1-3-26-13-15-28-19-10-6-17(7-11-19)22-21(29)23-20(24)16-4-8-18(9-5-16)27-14-12-25-2/h4-11H,3,12-15H2,1-2H3,(H2,22,23,24,29)
InChIKeyBIMZWDYYEUHTSD-UHFFFAOYSA-N
XLogP3.25
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.25
H-Bond Donors ≤ 52
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

4-(2-ethoxyethoxy)-N-(phenylcarbamothioyl)benzamide
CID 17112844
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide
CID 17130764
ethyl 4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17112872
4-(2-ethoxyethoxy)-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
CID 17194332
4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N,N-dipropylbenzamide
CID 17196571
ethyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17353721
N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]-4-methylbenzamide
CID 17340536
methyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17353758
4-(2-ethoxyethoxy)-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17112903
4-(2-ethoxyethoxy)-N-[4-[[4-(2-ethoxyethoxy)benzoyl]amino]phenyl]benzamide
CID 17113406
N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17112963
N-[(3-bromophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17252493

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide?
The IUPAC name of N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide (CID 17130787) is N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide.
What is the SMILES notation for N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide?
The canonical SMILES for N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide is CCOCCOc1ccc(NC(=S)NC(=O)c2ccc(OCCOC)cc2)cc1.
What is the InChIKey of N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide?
The InChIKey is BIMZWDYYEUHTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-3-26-13-15-28-19-10-6-17(7-11-19)22-21(29)23-20(24)16-4-8-18(9-5-16)27-14-12-25-2/h4-11H,3,12-15H2,1-2H3,(H2,22,23,24,29).
What are the key properties of N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide?
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide has a molecular weight of 418.52 g/mol, XLogP of 3.25, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 17130787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).