ethyl 4-[[2-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate

C20H27N3O4S — CID 4938077

IUPACethyl 4-[[2-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC(=S)Nc1ccccc1C(=O)N1CCCCCC1
InChIInChI=1S/C20H27N3O4S/c1-2-27-18(25)12-11-17(24)22-20(28)21-16-10-6-5-9-15(16)19(26)23-13-7-3-4-8-14-23/h5-6,9-10H,2-4,7-8,11-14H2,1H3,(H2,21,22,24,28)
InChIKeyWFTATQOKEJFJMR-UHFFFAOYSA-N
MW405.52 g/mol
LogP2.86
Rot. Bonds6

About ethyl 4-[[2-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate

ethyl 4-[[2-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate (PubChem CID 4938077) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is ethyl 4-[[2-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[2-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate
PubChem CID4938077
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Nameethyl 4-[[2-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC(=S)Nc1ccccc1C(=O)N1CCCCCC1
InChIInChI=1S/C20H27N3O4S/c1-2-27-18(25)12-11-17(24)22-20(28)21-16-10-6-5-9-15(16)19(26)23-13-7-3-4-8-14-23/h5-6,9-10H,2-4,7-8,11-14H2,1H3,(H2,21,22,24,28)
InChIKeyWFTATQOKEJFJMR-UHFFFAOYSA-N
XLogP2.86
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 4-[[2-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]heptanamide
CID 54789040
N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]heptanamide
CID 54789366
2-methoxyethyl 4-oxo-4-[2-(piperidine-1-carbonyl)anilino]butanoate
CID 17339118
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 4926917
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4937998
ethyl 4-oxo-4-[[2-(propylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 4946118
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-cyclopentylacetamide
CID 54786796
ethyl 4-[[2-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17149483
2-(4-chlorophenyl)-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]acetamide
CID 4937041
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 4948823
(E)-3-(4-ethoxyphenyl)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 17227458
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957725

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[2-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate (CID 4938077) is ethyl 4-[[2-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[2-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[2-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)NC(=S)Nc1ccccc1C(=O)N1CCCCCC1.
What is the InChIKey of ethyl 4-[[2-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The InChIKey is WFTATQOKEJFJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-2-27-18(25)12-11-17(24)22-20(28)21-16-10-6-5-9-15(16)19(26)23-13-7-3-4-8-14-23/h5-6,9-10H,2-4,7-8,11-14H2,1H3,(H2,21,22,24,28).
What are the key properties of ethyl 4-[[2-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate?
ethyl 4-[[2-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate has a molecular weight of 405.52 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 4938077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).