ethyl 4-[(2-hexoxybenzoyl)carbamothioylamino]benzoate

C23H28N2O4S — CID 4942508

IUPACethyl 4-[(2-hexoxybenzoyl)carbamothioylamino]benzoate
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C23H28N2O4S/c1-3-5-6-9-16-29-20-11-8-7-10-19(20)21(26)25-23(30)24-18-14-12-17(13-15-18)22(27)28-4-2/h7-8,10-15H,3-6,9,16H2,1-2H3,(H2,24,25,26,30)
InChIKeyMPDPJYPNGGVQLM-UHFFFAOYSA-N
MW428.55 g/mol
LogP4.95
Rot. Bonds10

About ethyl 4-[(2-hexoxybenzoyl)carbamothioylamino]benzoate

ethyl 4-[(2-hexoxybenzoyl)carbamothioylamino]benzoate (PubChem CID 4942508) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is ethyl 4-[(2-hexoxybenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-hexoxybenzoyl)carbamothioylamino]benzoate
PubChem CID4942508
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Nameethyl 4-[(2-hexoxybenzoyl)carbamothioylamino]benzoate
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C23H28N2O4S/c1-3-5-6-9-16-29-20-11-8-7-10-19(20)21(26)25-23(30)24-18-14-12-17(13-15-18)22(27)28-4-2/h7-8,10-15H,3-6,9,16H2,1-2H3,(H2,24,25,26,30)
InChIKeyMPDPJYPNGGVQLM-UHFFFAOYSA-N
XLogP4.95
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.95
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

ethyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate
CID 4941401
methyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate
CID 4941481
N-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946997
propyl 4-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17355916
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942457
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
ethyl 4-[[2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 4945828
N-[(4-hexoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948875
N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946998
N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide
CID 17199737
2-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 17252555

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-hexoxybenzoyl)carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[(2-hexoxybenzoyl)carbamothioylamino]benzoate (CID 4942508) is ethyl 4-[(2-hexoxybenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[(2-hexoxybenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[(2-hexoxybenzoyl)carbamothioylamino]benzoate is CCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[(2-hexoxybenzoyl)carbamothioylamino]benzoate?
The InChIKey is MPDPJYPNGGVQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-3-5-6-9-16-29-20-11-8-7-10-19(20)21(26)25-23(30)24-18-14-12-17(13-15-18)22(27)28-4-2/h7-8,10-15H,3-6,9,16H2,1-2H3,(H2,24,25,26,30).
What are the key properties of ethyl 4-[(2-hexoxybenzoyl)carbamothioylamino]benzoate?
ethyl 4-[(2-hexoxybenzoyl)carbamothioylamino]benzoate has a molecular weight of 428.55 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-hexoxybenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 4942508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).