N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide

C25H34N2O4S — CID 17130764

IUPACN-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(OCCOCC)cc2)cc1
InChIInChI=1S/C25H34N2O4S/c1-3-5-6-7-8-17-30-22-13-9-20(10-14-22)24(28)27-25(32)26-21-11-15-23(16-12-21)31-19-18-29-4-2/h9-16H,3-8,17-19H2,1-2H3,(H2,26,27,28,32)
InChIKeyUBXXDODTZFKVJV-UHFFFAOYSA-N
MW458.62 g/mol
LogP5.58
Rot. Bonds14

About N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide

N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide (PubChem CID 17130764) has the molecular formula C25H34N2O4S and a molecular weight of 458.62 g/mol. Its IUPAC name is N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide.

Molecular Properties

Compound NameN-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide
PubChem CID17130764
Molecular FormulaC25H34N2O4S
Molecular Weight458.62 g/mol
Exact Mass458.22
IUPAC NameN-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(OCCOCC)cc2)cc1
InChIInChI=1S/C25H34N2O4S/c1-3-5-6-7-8-17-30-22-13-9-20(10-14-22)24(28)27-25(32)26-21-11-15-23(16-12-21)31-19-18-29-4-2/h9-16H,3-8,17-19H2,1-2H3,(H2,26,27,28,32)
InChIKeyUBXXDODTZFKVJV-UHFFFAOYSA-N
XLogP5.58
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.62
LogP ≤ 55.58
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-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17130787
ethyl 4-[(4-heptoxybenzoyl)carbamothioylamino]benzoate
CID 4950878
4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4933896
4-(2-ethoxyethoxy)-N-(phenylcarbamothioyl)benzamide
CID 17112844
N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17202757
N-[(4-cyanophenyl)carbamothioyl]-4-hexoxybenzamide
CID 4933897
ethyl 4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17112872
N-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935594
4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 28642930
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4951029
4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N,N-dipropylbenzamide
CID 17196571

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide?
The IUPAC name of N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide (CID 17130764) is N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide.
What is the SMILES notation for N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide?
The canonical SMILES for N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide is CCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(OCCOCC)cc2)cc1.
What is the InChIKey of N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide?
The InChIKey is UBXXDODTZFKVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4S/c1-3-5-6-7-8-17-30-22-13-9-20(10-14-22)24(28)27-25(32)26-21-11-15-23(16-12-21)31-19-18-29-4-2/h9-16H,3-8,17-19H2,1-2H3,(H2,26,27,28,32).
What are the key properties of N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide?
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide has a molecular weight of 458.62 g/mol, XLogP of 5.58, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide is sourced from PubChem (CID 17130764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).