N,N-diethyl-3-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzamide

C22H27N3O4S — CID 17194936

IUPACN,N-diethyl-3-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=S)NC(=O)c2ccc(OCCOC)cc2)c1
InChIInChI=1S/C22H27N3O4S/c1-4-25(5-2)21(27)17-7-6-8-18(15-17)23-22(30)24-20(26)16-9-11-19(12-10-16)29-14-13-28-3/h6-12,15H,4-5,13-14H2,1-3H3,(H2,23,24,26,30)
InChIKeyFXGVULBOMLMCTH-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.32
Rot. Bonds9

About N,N-diethyl-3-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzamide

N,N-diethyl-3-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzamide (PubChem CID 17194936) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is N,N-diethyl-3-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN,N-diethyl-3-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzamide
PubChem CID17194936
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC NameN,N-diethyl-3-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=S)NC(=O)c2ccc(OCCOC)cc2)c1
InChIInChI=1S/C22H27N3O4S/c1-4-25(5-2)21(27)17-7-6-8-18(15-17)23-22(30)24-20(26)16-9-11-19(12-10-16)29-14-13-28-3/h6-12,15H,4-5,13-14H2,1-3H3,(H2,23,24,26,30)
InChIKeyFXGVULBOMLMCTH-UHFFFAOYSA-N
XLogP3.32
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-bromobenzoyl)carbamothioylamino]-N,N-diethylbenzamide
CID 54791581
3-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17219341
N,N-diethyl-3-[[3-(2-methoxyethoxy)benzoyl]amino]benzamide
CID 55996557
3-[(4-butoxybenzoyl)carbamothioylamino]benzoate
CID 2296288
3-[(3-butoxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide
CID 26162655
4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170023
4-(2-phenoxyethoxy)-N-[(3-propoxyphenyl)carbamothioyl]benzamide
CID 17097060
N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17204777
N-[(3-bromophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17252493
N-[(3-benzamidophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17235202
N-butyl-3-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 17197253
N-[(3-methylphenyl)carbamothioyl]-4-propoxybenzamide
CID 2289109

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzamide?
The IUPAC name of N,N-diethyl-3-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzamide (CID 17194936) is N,N-diethyl-3-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzamide.
What is the SMILES notation for N,N-diethyl-3-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzamide?
The canonical SMILES for N,N-diethyl-3-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzamide is CCN(CC)C(=O)c1cccc(NC(=S)NC(=O)c2ccc(OCCOC)cc2)c1.
What is the InChIKey of N,N-diethyl-3-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzamide?
The InChIKey is FXGVULBOMLMCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-4-25(5-2)21(27)17-7-6-8-18(15-17)23-22(30)24-20(26)16-9-11-19(12-10-16)29-14-13-28-3/h6-12,15H,4-5,13-14H2,1-3H3,(H2,23,24,26,30).
What are the key properties of N,N-diethyl-3-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzamide?
N,N-diethyl-3-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzamide has a molecular weight of 429.54 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 17194936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).