ethyl 4-[[2-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate

C18H25N3O4S — CID 17149483

IUPACethyl 4-[[2-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCCCCNC(=O)c1ccccc1NC(=S)NC(=O)CCC(=O)OCC
InChIInChI=1S/C18H25N3O4S/c1-3-5-12-19-17(24)13-8-6-7-9-14(13)20-18(26)21-15(22)10-11-16(23)25-4-2/h6-9H,3-5,10-12H2,1-2H3,(H,19,24)(H2,20,21,22,26)
InChIKeyWAAOIAFAJJFZFN-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.37
Rot. Bonds9

About ethyl 4-[[2-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate

ethyl 4-[[2-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate (PubChem CID 17149483) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is ethyl 4-[[2-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[2-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
PubChem CID17149483
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Nameethyl 4-[[2-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCCCCNC(=O)c1ccccc1NC(=S)NC(=O)CCC(=O)OCC
InChIInChI=1S/C18H25N3O4S/c1-3-5-12-19-17(24)13-8-6-7-9-14(13)20-18(26)21-15(22)10-11-16(23)25-4-2/h6-9H,3-5,10-12H2,1-2H3,(H,19,24)(H2,20,21,22,26)
InChIKeyWAAOIAFAJJFZFN-UHFFFAOYSA-N
XLogP2.37
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.37
H-Bond Donors ≤ 53
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-oxo-4-[[2-(propylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 4946118
N-ethyl-2-(pentanoylcarbamothioylamino)benzamide
CID 4949625
propyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 4933629
N-butyl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide
CID 17149477
methyl 3-[2-(butylcarbamoyl)anilino]-3-oxopropanoate
CID 28638069
ethyl 4-[[2-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 4938077
2-[(4-butoxybenzoyl)carbamothioylamino]-N-butylbenzamide
CID 17149493
N,N'-bis[2-(butylcarbamoyl)phenyl]hexanediamide
CID 17149668
N-butyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide
CID 17149440
2-methoxyethyl 4-oxo-4-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 17338904
4-[2-(butylcarbamoyl)anilino]-4-oxobutanoic acid
CID 17149330
2-(octanoylcarbamothioylamino)-N-prop-2-enylbenzamide
CID 4958966

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[2-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate (CID 17149483) is ethyl 4-[[2-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[2-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[2-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate is CCCCNC(=O)c1ccccc1NC(=S)NC(=O)CCC(=O)OCC.
What is the InChIKey of ethyl 4-[[2-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The InChIKey is WAAOIAFAJJFZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-3-5-12-19-17(24)13-8-6-7-9-14(13)20-18(26)21-15(22)10-11-16(23)25-4-2/h6-9H,3-5,10-12H2,1-2H3,(H,19,24)(H2,20,21,22,26).
What are the key properties of ethyl 4-[[2-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
ethyl 4-[[2-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate has a molecular weight of 379.48 g/mol, XLogP of 2.37, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 17149483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).