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

C23H23N3O5S — CID 26169355

IUPACN-[3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide
SMILESCCOCCOc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccco3)c2)c1
InChIInChI=1S/C23H23N3O5S/c1-2-29-12-13-30-19-9-3-6-16(14-19)21(27)26-23(32)25-18-8-4-7-17(15-18)24-22(28)20-10-5-11-31-20/h3-11,14-15H,2,12-13H2,1H3,(H,24,28)(H2,25,26,27,32)
InChIKeyOKBVEIJPPBULLR-UHFFFAOYSA-N
MW453.52 g/mol
LogP4.07
Rot. Bonds9

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

N-[3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide (PubChem CID 26169355) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is N-[3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide
PubChem CID26169355
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC NameN-[3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide
SMILESCCOCCOc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccco3)c2)c1
InChIInChI=1S/C23H23N3O5S/c1-2-29-12-13-30-19-9-3-6-16(14-19)21(27)26-23(32)25-18-8-4-7-17(15-18)24-22(28)20-10-5-11-31-20/h3-11,14-15H,2,12-13H2,1H3,(H,24,28)(H2,25,26,27,32)
InChIKeyOKBVEIJPPBULLR-UHFFFAOYSA-N
XLogP4.07
TPSA101.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.07
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-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170062
3-(2-ethoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154941
N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142797
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17232554
N-[3-[[4-(2-ethoxyethoxy)benzoyl]amino]phenyl]furan-2-carboxamide
CID 26169191
3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17219346
3-(2-ethoxyethoxy)-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17139837
N-[3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 3934658
3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43878311
N-[(3,5-dichlorophenyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17139843
N-[(3-benzamidophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17235202
N-butyl-3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17197307

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide (CID 26169355) is N-[3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide is CCOCCOc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccco3)c2)c1.
What is the InChIKey of N-[3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide?
The InChIKey is OKBVEIJPPBULLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-2-29-12-13-30-19-9-3-6-16(14-19)21(27)26-23(32)25-18-8-4-7-17(15-18)24-22(28)20-10-5-11-31-20/h3-11,14-15H,2,12-13H2,1H3,(H,24,28)(H2,25,26,27,32).
What are the key properties of N-[3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide?
N-[3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide has a molecular weight of 453.52 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide is sourced from PubChem (CID 26169355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).