N-[3-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide

C22H21N3O5S — CID 26169334

IUPACN-[3-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide
SMILESCOCCOc1ccccc1C(=O)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1
InChIInChI=1S/C22H21N3O5S/c1-28-12-13-30-18-9-3-2-8-17(18)20(26)25-22(31)24-16-7-4-6-15(14-16)23-21(27)19-10-5-11-29-19/h2-11,14H,12-13H2,1H3,(H,23,27)(H2,24,25,26,31)
InChIKeyIOOPCBIEECEBTC-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.68
Rot. Bonds8

About N-[3-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide

N-[3-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide (PubChem CID 26169334) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is N-[3-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide
PubChem CID26169334
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC NameN-[3-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide
SMILESCOCCOc1ccccc1C(=O)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1
InChIInChI=1S/C22H21N3O5S/c1-28-12-13-30-18-9-3-2-8-17(18)20(26)25-22(31)24-16-7-4-6-15(14-16)23-21(27)19-10-5-11-29-19/h2-11,14H,12-13H2,1H3,(H,23,27)(H2,24,25,26,31)
InChIKeyIOOPCBIEECEBTC-UHFFFAOYSA-N
XLogP3.68
TPSA101.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.68
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

N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 28639081
2-(2-methoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17197845
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 26159832
N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628562
N-[(3-ethoxyphenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 17098406
N-[3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 26169355
N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 17189376
N-[3-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 3495265
N-[(3-benzamidophenyl)carbamothioyl]-2-ethoxybenzamide
CID 17235160
N-[(4-chlorophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355885
N-[(4-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355891
2-(2-ethoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123746

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide (CID 26169334) is N-[3-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide is COCCOc1ccccc1C(=O)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1.
What is the InChIKey of N-[3-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide?
The InChIKey is IOOPCBIEECEBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-28-12-13-30-18-9-3-2-8-17(18)20(26)25-22(31)24-16-7-4-6-15(14-16)23-21(27)19-10-5-11-29-19/h2-11,14H,12-13H2,1H3,(H,23,27)(H2,24,25,26,31).
What are the key properties of N-[3-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide?
N-[3-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide has a molecular weight of 439.49 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide is sourced from PubChem (CID 26169334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).