3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide

C21H26N2O5S — CID 17170062

IUPAC3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
SMILESCCOCCOc1cccc(C(=O)NC(=S)Nc2cccc(OCCOC)c2)c1
InChIInChI=1S/C21H26N2O5S/c1-3-26-11-13-28-18-8-4-6-16(14-18)20(24)23-21(29)22-17-7-5-9-19(15-17)27-12-10-25-2/h4-9,14-15H,3,10-13H2,1-2H3,(H2,22,23,24,29)
InChIKeyCEISYEAHYAZLQX-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.25
Rot. Bonds11

About 3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide

3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17170062) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is 3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
PubChem CID17170062
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
SMILESCCOCCOc1cccc(C(=O)NC(=S)Nc2cccc(OCCOC)c2)c1
InChIInChI=1S/C21H26N2O5S/c1-3-26-11-13-28-18-8-4-6-16(14-18)20(24)23-21(29)22-17-7-5-9-19(15-17)27-12-10-25-2/h4-9,14-15H,3,10-13H2,1-2H3,(H2,22,23,24,29)
InChIKeyCEISYEAHYAZLQX-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

N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142797
3-(2-ethoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154941
3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17219346
3-(2-ethoxyethoxy)-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17139837
N-[(3,5-dichlorophenyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17139843
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17232554
N-butyl-3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17197307
4-(2-ethoxyethoxy)-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17112903
N-[3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 26169355
3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43878311
3-butan-2-yloxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170066
3-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17142058

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide (CID 17170062) is 3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide is CCOCCOc1cccc(C(=O)NC(=S)Nc2cccc(OCCOC)c2)c1.
What is the InChIKey of 3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is CEISYEAHYAZLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-3-26-11-13-28-18-8-4-6-16(14-18)20(24)23-21(29)22-17-7-5-9-19(15-17)27-12-10-25-2/h4-9,14-15H,3,10-13H2,1-2H3,(H2,22,23,24,29).
What are the key properties of 3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide?
3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]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 3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17170062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).