4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N,N-dipropylbenzamide

C25H33N3O4S — CID 17196571

IUPAC4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N,N-dipropylbenzamide
SMILESCCCN(CCC)C(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCCOCC)cc2)cc1
InChIInChI=1S/C25H33N3O4S/c1-4-15-28(16-5-2)24(30)20-7-11-21(12-8-20)26-25(33)27-23(29)19-9-13-22(14-10-19)32-18-17-31-6-3/h7-14H,4-6,15-18H2,1-3H3,(H2,26,27,29,33)
InChIKeyZCQLCONVMDNCSE-UHFFFAOYSA-N
MW471.62 g/mol
LogP4.49
Rot. Bonds12

About 4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N,N-dipropylbenzamide

4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N,N-dipropylbenzamide (PubChem CID 17196571) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is 4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N,N-dipropylbenzamide.

Molecular Properties

Compound Name4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N,N-dipropylbenzamide
PubChem CID17196571
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Name4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N,N-dipropylbenzamide
SMILESCCCN(CCC)C(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCCOCC)cc2)cc1
InChIInChI=1S/C25H33N3O4S/c1-4-15-28(16-5-2)24(30)20-7-11-21(12-8-20)26-25(33)27-23(29)19-9-13-22(14-10-19)32-18-17-31-6-3/h7-14H,4-6,15-18H2,1-3H3,(H2,26,27,29,33)
InChIKeyZCQLCONVMDNCSE-UHFFFAOYSA-N
XLogP4.49
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 54.49
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

N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17130787
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide
CID 17130764
N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17112963
4-(2-ethoxyethoxy)-N-(phenylcarbamothioyl)benzamide
CID 17112844
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-phenoxyethoxy)benzoyl]amino]-N,N-dipropylbenzamide
CID 17196210
4-[(4-ethoxybenzoyl)amino]-N,N-dipropylbenzamide
CID 17196180
N-ethyl-4-[(4-propoxybenzoyl)carbamothioylamino]benzamide
CID 17234514
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
N-[(4-methoxyphenyl)carbamothioyl]-4-propoxybenzamide
CID 2283977
4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 28642930

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N,N-dipropylbenzamide?
The IUPAC name of 4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N,N-dipropylbenzamide (CID 17196571) is 4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N,N-dipropylbenzamide.
What is the SMILES notation for 4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N,N-dipropylbenzamide?
The canonical SMILES for 4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N,N-dipropylbenzamide is CCCN(CCC)C(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCCOCC)cc2)cc1.
What is the InChIKey of 4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N,N-dipropylbenzamide?
The InChIKey is ZCQLCONVMDNCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-4-15-28(16-5-2)24(30)20-7-11-21(12-8-20)26-25(33)27-23(29)19-9-13-22(14-10-19)32-18-17-31-6-3/h7-14H,4-6,15-18H2,1-3H3,(H2,26,27,29,33).
What are the key properties of 4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N,N-dipropylbenzamide?
4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N,N-dipropylbenzamide has a molecular weight of 471.62 g/mol, XLogP of 4.49, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N,N-dipropylbenzamide is sourced from PubChem (CID 17196571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).