ethyl 4-[(4-heptoxybenzoyl)carbamothioylamino]benzoate

C24H30N2O4S — CID 4950878

IUPACethyl 4-[(4-heptoxybenzoyl)carbamothioylamino]benzoate
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C24H30N2O4S/c1-3-5-6-7-8-17-30-21-15-11-18(12-16-21)22(27)26-24(31)25-20-13-9-19(10-14-20)23(28)29-4-2/h9-16H,3-8,17H2,1-2H3,(H2,25,26,27,31)
InChIKeyNTILUKSKEKHACW-UHFFFAOYSA-N
MW442.58 g/mol
LogP5.34
Rot. Bonds11

About ethyl 4-[(4-heptoxybenzoyl)carbamothioylamino]benzoate

ethyl 4-[(4-heptoxybenzoyl)carbamothioylamino]benzoate (PubChem CID 4950878) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is ethyl 4-[(4-heptoxybenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-heptoxybenzoyl)carbamothioylamino]benzoate
PubChem CID4950878
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC Nameethyl 4-[(4-heptoxybenzoyl)carbamothioylamino]benzoate
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C24H30N2O4S/c1-3-5-6-7-8-17-30-21-15-11-18(12-16-21)22(27)26-24(31)25-20-13-9-19(10-14-20)23(28)29-4-2/h9-16H,3-8,17H2,1-2H3,(H2,25,26,27,31)
InChIKeyNTILUKSKEKHACW-UHFFFAOYSA-N
XLogP5.34
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 55.34
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
ethyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17353721
4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4933896
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide
CID 17130764
ethyl 4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17112872
N-[(4-cyanophenyl)carbamothioyl]-4-hexoxybenzamide
CID 4933897
N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17202757
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
N-[(4-anilinophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935589
4-pentoxy-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4935590

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-heptoxybenzoyl)carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[(4-heptoxybenzoyl)carbamothioylamino]benzoate (CID 4950878) is ethyl 4-[(4-heptoxybenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[(4-heptoxybenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[(4-heptoxybenzoyl)carbamothioylamino]benzoate is CCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 4-[(4-heptoxybenzoyl)carbamothioylamino]benzoate?
The InChIKey is NTILUKSKEKHACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-3-5-6-7-8-17-30-21-15-11-18(12-16-21)22(27)26-24(31)25-20-13-9-19(10-14-20)23(28)29-4-2/h9-16H,3-8,17H2,1-2H3,(H2,25,26,27,31).
What are the key properties of ethyl 4-[(4-heptoxybenzoyl)carbamothioylamino]benzoate?
ethyl 4-[(4-heptoxybenzoyl)carbamothioylamino]benzoate has a molecular weight of 442.58 g/mol, XLogP of 5.34, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-heptoxybenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 4950878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).