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

C21H24N2O4S — CID 4941401

IUPACethyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate
SMILESCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C21H24N2O4S/c1-3-5-14-27-18-9-7-6-8-17(18)19(24)23-21(28)22-16-12-10-15(11-13-16)20(25)26-4-2/h6-13H,3-5,14H2,1-2H3,(H2,22,23,24,28)
InChIKeyKLWBZFADGUNWSN-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.17
Rot. Bonds8

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

ethyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate (PubChem CID 4941401) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is ethyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate
PubChem CID4941401
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Nameethyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate
SMILESCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C21H24N2O4S/c1-3-5-14-27-18-9-7-6-8-17(18)19(24)23-21(28)22-16-12-10-15(11-13-16)20(25)26-4-2/h6-13H,3-5,14H2,1-2H3,(H2,22,23,24,28)
InChIKeyKLWBZFADGUNWSN-UHFFFAOYSA-N
XLogP4.17
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.17
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-hexoxybenzoyl)carbamothioylamino]benzoate
CID 4942508
methyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate
CID 4941481
propyl 4-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17355916
ethyl 4-[[2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 4945828
N-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946997
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
2-butoxy-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17340036
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
N-[(4-methoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948583

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate (CID 4941401) is ethyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate is CCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate?
The InChIKey is KLWBZFADGUNWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-3-5-14-27-18-9-7-6-8-17(18)19(24)23-21(28)22-16-12-10-15(11-13-16)20(25)26-4-2/h6-13H,3-5,14H2,1-2H3,(H2,22,23,24,28).
What are the key properties of ethyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate?
ethyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate has a molecular weight of 400.50 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 4941401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).